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• Co0- Coδ+ dual phase nanoparticles with controlled compositions were prepared by modifying support nature and pre-activation condition. • Support nature strongly affects active species concentration. Alumina enhances Coδ+ sites and magnesia promotes Co0 sites, while MgO-MgAl 2 O 4 forms dual-phase Co0- Coδ+ nanoparticles. • Moderate reduction temperature (400 °C) produced both Coδ+ and Co0 sites with a homogeneous distribution and close proximity favors ethanol selectivity. • 20 mol% Co/MgO-MgAl 2 O 4 catalyst demonstrated a maximum ethanol selectivity of 17.1 % (C mol% basis). Catalytic hydrogenation of CO 2 to ethanol is a promising solution to address the greenhouse gas (GHG) emissions, but many current catalysts face efficiency and cost challenges. Cobalt based catalysts are frequently examined due to their abundance, cost-efficiency, and effectiveness in the reaction, where managing the Co0 to Coδ+ ratio is essential. In this study, we adjusted support nature (Al 2 O 3 , MgO-MgAl 2 O 4 , and MgO) and reduction conditions to optimize this balance of Co0 to Coδ+ sites on the catalyst surface, enhancing ethanol production. The selectivity of ethanol reached 17.9% in a continuous flow fixed bed micro-reactor over 20 mol% Co@MgO-MgAl 2 O 4 (CoMgAl) catalyst at 270 °C and 3.0 MPa, when reduced at 400 °C for 8 h. Characterisation results coupled with activity analysis confirmed that mild reduction condition (400 °C, 10% H 2 balance N 2 , 8 h) with intermediate metal support interaction favoured the generation of partially reduced Co sites (Coδ+ and Co0 sites in single atom) over MgO-MgAl 2 O 4 surface, which promoted ethanol synthesis by coupling of dissociative (CH x *)/non-dissociative (CH x O*) intermediates, as confirmed by density functional theory analysis. Additionally, the CoMgAl, affordably prepared through the coprecipitation method, offers a potential alternative for CO 2 hydrogenation to yield valuable chemicals. [Display omitted] [ABSTRACT FROM AUTHOR]

Vanadium oxide (VO x) has demonstrated significant potential in various applications, including sensors (included but not limited to photodetection), smart windows, and energy storage devices, attributed to its pronounced semiconductor-to-metal transition near 340 K, coupled with a structural transition. However, the requirement for high-temperature synthesis to achieve the desired phases for these applications has limited its broader utilization, particularly in contexts where high temperatures are impractical. Here, we examined the effect of thermal annealing on the structural, electronic, and photodetection properties of VO x / p- Si heterojunctions fabricated via dip coating. VO x films were categorized into three types: pristine (VO x-1), annealed at 300 °C (VO x-2), and 500 °C (VO x-3). X-ray diffraction analysis confirmed hydrated V 2 O 5 in VO 1-x and VO x-2 , while VO x-3 was pure and crystalline V 2 O 5. Significantly, the band gap narrowed from 2.75 eV in VO x-1 to 2.46 eV in VO x-3 , a result attributed to grain growth and the consequential attenuation of quantum confinement effects. The DFT calculations implemented through the VASP code supported these findings, revealing an annealing-induced increase in the work function, revealing enhanced surface electronic properties favourable to photodetection. The electrical properties of the PN heterojunction Ag/ n- VO x / p- Si/Ag with Ag/ n- VO x terminal grounded showed a transition from ohmic-like in VO x-1 to rectifying behaviour for VO x-2 and VO x-3 with dark condition reverse bias current larger than the forward bias current, showing typical Schottky junction type contact between p- Si and n- VO x. This behaviour highlights the role of annealing in modulating the interface properties between p- Si and n- VO x. Notably, the heterojunctions demonstrated superior photodetection across IR, red, green, blue, and UV spectra, with performance metrics like responsivity and sensitivity markedly improved post-annealing, attributed to increased crystallinity and reduced interface traps and work function tuning. Additionally, the devices exhibited rapid transient responses under periodic LED illumination, highlighting their potential for advanced photodetection applications. The study explores the enhancement of photodetector efficiency through thermal annealing of vanadium oxide on p- Si substrates. Annealing at 300 °C and 500 °C leads to significant improvements in crystal structure and electronic properties, confirmed by X-ray diffraction and DFT calculations. The annealed VO x films show a narrowed band gap, higher work function, and transition from ohmic to rectifying behaviour in electrical characteristics. Photodetection metrics like responsivity and sensitivity improve markedly post-annealing, with rapid response times under LED illumination, highlighting the potential for advanced photodetector applications across a broad spectral range. [Display omitted] • Thermal annealing tunes electrical, optical, and structural properties of dip-coated V2O5 on p-Si. • X-ray Diffraction and optical absorption confirm dehydration, crystallization, and bandgap narrowing. • DFT calculations reveal an annealing-induced increase in work function. • Work function tuning enhances photoresponsivity and rapid transient photocurrents across UV–Vis–NIR spectra. • Heterojunctions exhibit superior performance metrics under LED illumination. [ABSTRACT FROM AUTHOR]

• Elucidation of charge transfer for positional isomers of mei-Pyridinium salts. • A strong hyperchromic and bathochromic effect on absorption wavelength owing to charge transfer. • Evaluation of intermolecular interactions by HS, MEPS, QTAIM, and NCI-RDG. Quaternary salts d -π- A + X - having a large π-conjugated system (I) 2-((Z)-1-cyano-2-[4-(dimethylaminophenyl]ethenyl)-1-methylpyridin-1-ium iodide, (II) 3-((Z)-1-cyano-2-[4-(dimethylaminophenyl]ethenyl)-1-methylpyridin-1-ium iodide, and (III) 4-((Z)-1-cyano-2 iodide -[4-(dimethylaminophenyl]ethenyl)-1-methylpyridin-1-ium iodide, were synthesized straightforwardly and easily and characterized by single-crystal X-ray diffraction, IR, UV–Vis, 1H NMR spectroscopy, DSC, and TGA. Quantum chemical calculations were performed to obtain electronic structure by using DFT. The salts I - III exhibited a hyperchromic shift and a strong bathochromic effect of 100 nm compared to the precursors, which indicates charge transfer (CT) due to ionic interactions. The Hirshfeld, MEPS, QTAIM, and NCI-RDG analyses showed that the -CN group and the counterion I(-) atom play major roles in the intermolecular interaction for crystal packing. The significance of non-covalent interactions for the stability of the molecules in their solid state is also revealed by natural bond orbital analysis. [Display omitted] [ABSTRACT FROM AUTHOR]

• Synthesis of novel 2,4,6-triarylpyridine. • X-Ray analysis and Hershfield analysis were measured and discussed. • Exploration of the electronic properties of the reactants and product using Computational analysis. • The electrochemical behavior of the reactants and product were discussed. • ADME studies, insecticidal activities and docking simulation of 2,4,6-triarylpyridine were also discussed. In this study, we synthesized the new 2,4,6-triaryl pyridine through reacting alkoxy chalcone with ammonium acetate, followed by extensive characterization utilizing a variety of spectral techniques such as FT-IR, NMR, Mass, and X-ray analysis. In addition, a comparison was made between the compound's X-ray structure and its optimized molecular structure based on bond lengths and angles. Furthermore, theoretical investigations were conducted to elucidate the physical properties of both the starting compounds and the produced compound and to study their electrochemical behavior to understand their oxidation and reduction processes. The ADME analysis showed the insolubility of this compound and directed us to use it in insecticidal activities on two insect species, Plodia interpunctella, and Nilaparvata lugens. The results showed efficacy comparable to the Thiamethoxam drug and its biological results were confirmed with molecular docking simulation on different proteins. [Display omitted] [ABSTRACT FROM AUTHOR]

• Correlation between Mayr's electrophilicities (E) and Parr's global electrophilicity index (ω) for seven 2‑bromo-3-X-5-nitrothiophenes (X = NO 2 , CN, SO 2 CH 3 , CO 2 CH 3 , CONH 2 , H, and CH 3) has been established and discussed. • Three new 2‑bromo-3-X-5-nitrothiophenes (X = SO 2 NH 2 , CF 3 , and COOH) have been estimated from its ω values calculated in this work at B3LYP/6–311 g (d,p) level according to the correlation e = −93.13 + 19.57 ω. • Electrophilicity parameters E at C-4 position have also been evaluated using the relationship E (C-4) = E (C-2) + 3 established in the present work for these ten 2‑bromo-3-X-5-nitrothiophenes. As part of our continuing studies into the electron deficient nature of five-membered ring heterocycles, specifically 2‑methoxy-3-X-5-nitrothiophenes and 3-X-5-nitrothiophene, we report here a kinetic study of σ-complexation reactions involving 2‑bromo-3,5-dinitrothiophene 1 and various nitroalkyl anions in aqueous solution at 20 °C. Theoretical calculations at the density functional theory (DFT) level were performed to confirm the proposed mechanism. From the previously reported nucleophilicity parameters N and s N for the nucleophiles 2 and the derived second-order rate constants, the electrophilicity parameter (E) at the C-4 position of thiophene 1 was quantified according to the linear free enthalpy relationship log k (20 °C) = s N (E + N). Mayr's approach accurately predicted the rate constants for the reactions of this thiophene 1 with a series of para-substituted phenoxide anions in water at 20 °C. A reasonable correlation between calculated global electrophilicity index ω values and experimental electrophilic reactivities was observed and discussed. [Display omitted] [ABSTRACT FROM AUTHOR]

• Two ligands, namely H 2 L1 and H 2 L2 were successfully synthesized. • Ligands were subsequently complexed with [CoCl 2 (PPh 3) 3 ] to form CoL1–2. • Catalytic efficiency was evaluated for the oxidation of alcohol and pH-hP reactions. • DFT study verifies the structural parameters of the prepared Co2+ complexes. • Interaction of Co2+ complexes with BSA and DNA were studied by docking approach. Two Schiff base ligands, namely H 2 L1 [3-(2‑hydroxy-phenylimino)-1,3-dihydro-indole-2-one] and H 2 L2 [3-(2-mercapto-phenylimino)-1,3-dihydro-indole-2–1], were successfully synthesized. Furthermore, the ligands were subsequently complexed with [CoCl 2 (PPh 3) 3 ] to form CoL1 and CoL2 , respectively. The synthesized metal complexes were investigated using FTIR, UV–Visible, and NMR spectroscopic techniques. Catalytic efficiency was evaluated for the oxidation of alcohol and C 6 H 5 -H 5 C 6 Coupling reactions. DFT study verified the structural parameters of the prepared Co2+ complexes were made reliable. The interaction of Co2+ Schiff base complexes with BSA and DNA were studied using an in-silico docking approach. [Display omitted] [ABSTRACT FROM AUTHOR]

[Display omitted] • New nabumetone derived chalcone (INM) was synthesized efficiently. • Solvents study revealed twisted intramolecular charge-transfer emission in water. • β CD study revealed the inclusion complex formation at 1:2 M ratio. • DFT results revealed that INM had promising nonlinear optical activity. • INM showed good NIH/3T3 cell proliferation and weak MDA-MB231 cell inhibition. The use of small organic molecules, such as chalcones, for efficient applications as organic luminescent materials has attracted increasing attention owing to their interesting optical, photophysical, and biological properties. In this study, a new chalcone, 1-(4-isopropylphenyl)-5-(6-methoxynaphthalen-2-yl)pent-1-en-3-one (INM), was synthesized via base condensation between nabumetone and cuminaldehyde. INM was subsequently identified and characterized by FT-IR, NMR spectroscopy (1H and 13C), mass spectrometry, elemental analysis, X-ray diffraction, thermogravimetric analysis, and FESEM studies. Investigation of the solvent effect revealed that the π → π* transition involved a bathochromic shift from hexane to water and a large Stokes-shifted, twisted intramolecular charge-transfer emission in water. Diffuse reflectance spectral studies confirmed the formation of transparent INM chalcones with excellent crystallinity, and photoluminescence studies substantiated the low recombination rate of electrons and holes. Tauc plot analysis with the Kubelka–Munk algorithm revealed higher direct (3.57 eV) and indirect (3.41 eV) bandgap energies of INM. Density functional theory calculations at B3LYP/6-31G(d,p) revealed that INM had promising nonlinear optical activity (β ≈ 30.504 × 10−30 compared to a reference material, urea. Cell biocompatibility was evaluated after culturing skin fibroblasts and breast cancer cells with INM using the MTT assay and fluorescence microscopy of the live/dead cell assay. It was observed that INM exhibited good NIH/3T3 cell adhesion and proliferation and the weak inhibiting ability of MDA-MB231. [ABSTRACT FROM AUTHOR]

This study focused on grafting a new monomer (E)-N-(4-(3-(4-bromophenyl) acryloyl) phenyl)-4-methyl benzene sulfonamide (Br-PS) onto sodium alginate (Alg) using a free radical polymerization method. The optimal parameters for the grafting polymerization reaction were investigated, including initiator and monomer concentrations, polymerization reaction duration, and temperature. Additionally, the conversion, graft, and solid content percentages were calculated. The resulting novel poly (Br-PS)-g-Alg was thoroughly analyzed using Fourier-transform infrared spectroscopy (FT-IR), proton nuclear magnetic resonance (1H NMR), and scanning electron microscopy (SEM). Moreover, poly (Br-PS)-g-Alg was tested for cytotoxicity and selectivity values on lung cancer cell line (A549), breast cancer cell line (MDA-MB-231), and a normal cell line (MDCK) using the neutral red uptake test. Poly (Br-PS)-g-Alg demonstrated more inhibitory impact (IC 50 = 33.37 and 40.9 μg/mL) and high selectivity (selectivity index = 4.83 and 3.94) on the A549 and MDA-MB-231 cell lines, respectively. Furthermore, uniform beads of creative poly (Br-PS)-g-Alg were fabricated, and their swelling rate in various media was studied. These beads could potentially serve as drug carriers for 5-fluorouracil (5-FU). Release experiments in simulated gastric (SGF) and intestinal fluids (SIF) showed a slower 5-FU release pattern in SGF compared to SIF. The proposed structures of poly (Br-PS)-g-Alg were theoretically verified using density functional theory with DFT/B3LYP/6–31(G) basis set, revealing distinct interactions due to the presence of different functional groups. The findings of this study could significantly impact the development of new drug delivery systems. [Display omitted] • Free radical polymerization of sodium alginate with sulphonamide chalcone (Br-PS) and spectral investigation. • Elucidation of different interactions between alginate and Br-PS monomer utilized DFT/B3LYP/6–31(G)basis set. • Anti-proliferative activity of alginate and the synthesized polymer using A549, MDA-MB-231 tumor cells • Drug release of 5-flurouracil on the Ca+2 alginate beads at different Ph and physical interaction between them. [ABSTRACT FROM AUTHOR]

• Drug-surfactant interactions were explored by tensiometric and FT-IR measurements. • Density functional theory (DFT) was used for a confirmation of these interactions. • Varying salt effects on the surface parameters of studied systems were detected. • Interfacial adsorptions were always found to be thermodynamically feasible. • Significant structural changes were revealed in the mixed systems by FT-IR study. Tensiometry and FT-IR measurements were carried out to evaluate the interactions between imipramine hydrochloride (IMP) and dodecylethyldimethylammonium bromide (DDAB). IMP is used to treat depression and anxiety. Density functional theory (DFT) analyses using the B3LYP method and the 6-31G basis set were also performed for a confirmation of these interactions from theoretical considerations. Effect of electrolytes was investigated on various surface parameters of IMP+DDAB mixtures, e.g., mole fractions and the activity coefficients of the mixture components at the interface, the interaction parameter (β σ), surface excess (Γ max), the minimum area per surfactant monomer (A min), surface pressure at the cmc (π cmc) etc. Use has been made of the Rosen model to evaluate various interfacial properties of IMP+DDAB mixtures both in the absence and presence of electrolytes in aqueous media. Feasibility of interfacial adsorption has also been assessed using relevant thermodynamic parameters namely, the standard Gibbs free energy of adsorption (Δ G ad °), the Gibbs minimum free energy of a surface at equilibrium (G min), and the excess free energy (Δ G ex σ) at the air/solution interface. Evaluation of the composition of the mixed interfaces revealed that the surface is rich in DDAB, in particular, when the stoichiometric mole fraction of this amphiphile exceeds 0.3. Synergistic interaction between the components of the IMP+DDAB mixtures was found to prevail in the majority of the systems investigated. The amphiphile mixtures were found to be more densely packed at the air/water interface in aqueous and electrolyte solutions than the individual constituents. The results indicated that the IMP+DDAB mixtures exhibit more surface activity than that of pure IMP, and that the surface activities of the mixtures and of DDAB are comparable. The evaluated activity coefficients are always found to be less than unity pointing out the nonideal behavior of the interaction between the components. Further, the interfacial adsorption for all the systems were found to be spontaneous, and the mixed interfaces became more stable thermodynamically compared to the interfaces of the individual amphiphiles. FT-IR spectral measurements provided important information as to the structural changes in these mixed amphiphiles. The negative binding energies of the mixtures, as computed by DFT approach, also confirmed an attractive interaction between the investigated drug and the surfactant. This study might be helpful towards an understanding of the drug delivery systems employing mixed surfactants. [ABSTRACT FROM AUTHOR]

• Cardamine bulbifera has high total phenolic and flavonoid content. • The extract shows strong antioxidant activity and urease enzyme inhibition. • GC-MS analysis revealed several bioactive compounds in the extract. • Docking studies indicate strong binding affinities for H. pylori CagA oncoprotein. • Density functional theory analysis revealed electronic properties & chemical reactivities of compounds. Cardamine bulbifera (L.) Crantz, commonly known as "Asian bittercress", is a plant species widely distributed across Asia. It belongs to the Brassicaceae and has been traditionally used in medicinal applications. This study investigates the phytochemical composition, phenolic content, antioxidant properties, and anti-urease activity of C. bulbifera. In this study, the aerial parts of the C. bulbifera were collected. The total polyphenol content of the extracts was determined using spectrophotometric methods, and its antioxidant and anti-urease activities were assessed. The chemical composition was characterised using gas chromatography-mass spectroscopic (GC-MS) analysis. Additionally, molecular docking studies explored potential interactions between the identified compounds and Helicobacter pylori CagA oncoprotein. Furthermore, Density Functional Theory (DFT) analysis provided valuable insights into the electronic properties of the main compounds. The total phenolic content of C. bulbifera extract was 225 ± 0.02 mg GAE/g extract DW, and the total flavonoid content was 62.64 ± 3.27 mg QE/g extract DW. The 2,2-Diphenyl-1-Picrylhydrazyl (DPPH) assay revealed an IC 50 value of 1.01 ± 0.04 mg/mL, indicating significant antioxidant activity. The IC 50 value for anti-urease activity was determined to be 2.74 ± 0.03 µg/mL, suggesting potent inhibition of urease enzyme activity. GC-MS analysis identified 15 bioactive compounds in the extract. Molecular docking studies highlighted Phenol, 3,5-bis(1,1-dimethylethyl) and 1-dodecanol as compounds with the highest binding affinity for the H. pylori CagA oncoprotein, suggesting potential therapeutic implications against H. pylori -related cancers. Additionally, DFT analysis emphasised these compounds' electronic properties and chemical reactivities, indicating their potential role in future pharmaceutical developments. C. bulbifera exhibits rich phenolic and flavonoid content and significant antioxidant and intense urease inhibition activities. These findings suggest that C. bulbifera may offer potential therapeutic options for conditions related to H. pylori infections, including cancer. Further research is needed to explore its mechanisms of action and clinical applications in more detail. [ABSTRACT FROM AUTHOR]

Sulfamethoxazole is a sulphonamide bacteriostatic antibiotic having poor solubility, resulting in a high prescribed dose of 800 mg/day. Accordingly, these high doses relate to an increased risk of adverse effects. In this contribution, a novel cocrystal of sulfamethoxazole-succinimide was prepared by mechanochemical synthesis to modulate the physicochemical properties. X-ray diffraction, thermal, and spectroscopic analyses were used to characterize the cocrystal thoroughly. Also, to gain an insight into the optimized structural geometry, important functional frequencies, and electronic properties, the density functional theory was used. The contribution of auxiliary interactions and intermolecular interactions have been investigated by Hirshfeld surface analysis. Solubility and powder dissolution studies were performed to investigate the changes in the physicochemical properties. The cocrystal demonstrated an improvement in the solubility profile in aqueous media and an enhanced dissolution rate in the recommended dissolution media. Furthermore, accelerated stability studies under stress conditions were performed, where the cocrystal showed no indication of dissociation. The study demonstrates the significance of mechanochemical cocrystallization to modulate the physicochemical properties of an API, along with an insight into spectroscopic, electronic and chemical conformation. [Display omitted] • Sulfamethoxazole-Succinimide cocrystal was prepared by mechanochemical synthesis. • Characterization was done by X-ray diffraction, thermal, and spectroscopic analyses. • DFT calculation was applied to reveal the optimized structural geometry of cocrystal. • Cocrystallization modulated the physicochemical properties. [ABSTRACT FROM AUTHOR]

The product distribution and pyrolysis kinetics of one-step and multi-step pyrolysis of waste printed circuit boards (WPCBs) were investigated by TG and Py-GC/MS at fast and slow heating rates. The pyrolysis mechanism of WPCBs was deduced by density functional theory (DFT). [Display omitted] • WPCBs were pyrolyzed by TG and Py-GC/MS at the same fast and slow heating rates. • Product distribution and kinetics of WPCBs by single-step and multi-step pyrolysis. • Benzene was produced abundantly and its formation mechanism was deduced. • WPCBs pyrolysis can produce light aromatic hydrocarbons and phenols. • The pyrolysis mechanism based on free radical reactions was deduced by DFT. The pyrolysis treatment of waste printed circuit boards (WPCBs) shows great potential for sustainable treatment and hazard reduction. In this work, based on thermogravimetry (TG), pyrolysis–gas chromatography/mass spectrometry (Py-GC/MS), and density functional theory (DFT), the thermal weight loss, product distribution, and kinetics of WPCBs pyrolysis were studied by single-step and multi-step pyrolysis at fast (600 °C/min) and slow (10 °C/min) heating rates. The heating rates of TG and Py-GC/MS were the same for each group of experiments. In addition, the bond dissociation energy (BDE) of WPCBs polymer monomers was calculated by DFT method. Compared with slow pyrolysis, the final weight loss of fast pyrolysis is reduced by 0.76 wt%. The kinetic analysis indicates that the activation energies of main pyrolysis stages range from 98.29 kJ/mol to 177.59 kJ/mol. The volatile products of fast pyrolysis are mainly phenols and aromatics. With the increase of multi-step pyrolysis temperature, the order of the escaping volatiles is phenols, hydrocarbyl phenols, aromatics, and benzene (or diphenyl phenol). The pyrolysis residue of WPCBs may contains phenolics and polymers. Based on the free radical reactions, the mechanism and reaction pathways of WPCBs pyrolysis were deduced by the DFT. Moreover, a large amount of benzene is produced by pyrolysis, and its formation mechanism was elaborated. [ABSTRACT FROM AUTHOR]

Bio-glycerol Steam reforming over green and economical Co/sepiolite (SEP) catalysts was a promising strategy to hydrogen production. The activation pretreatment of SEP played a vital role for boosting catalytic behavior of Co/SEP. This work originally explored a full activation of SEP by molten NaOH for tailoring the physicochemical properties of Co-based catalysts prepared by urea precipitation method. Differing from the acid pickling/calcination and molten NaNO 3 activation, the molten NaOH treatment enhanced surface area of SEP by desilicication/dealumination effect and further improved the exposure of framework Si and its surface 'reactivity'. According to the characterization results of N 2 adsorption-desorption, XRD, TEM, H 2 -TPR, CO/CO 2 -TPD and XPS, it was found that the feathered Co-phyllosilicate formed on Co/SEP-NaOH catalyst, which enhanced the metal-support interaction, surface area and basic/metallic sites. In contrast, the molten NaNO 3 treatment facilitated the transformation of SEP into loughlinite and it was adverse to metal dispersion. Therefore, Co/SEP-NaOH catalyst possessed the highest conversion (92%) and H 2 yield (68%) during the activity test at 600 °C and the superior resistance to amorphous coke. Additionally, DFT analysis was introduced to simulate the process of glycerol adsorption and decomposition and demonstrated the Co–CoO interface as the primary reaction sites for the catalytic process. [Display omitted] [ABSTRACT FROM AUTHOR]

• Synthesis of donor-acceptor configurated nicotinaldehyde for NLO materials. • Structure confirmation through various spectroscopic technique. • Study of key electronic properties at M06/6–311 G (d,p) functional. • Utilization of TD-DFT approach for FMOs and UV–Vis analyses. In the current study, 6-methyl nicotinaldehyde derivatives (MNP - BTMP) were synthesized by using the Suzuki- cross-coupling method which involved deformylation approach. The FTIR, UV–Visible, 1HNMR and 13CNMR spectroscopic analyses were performed to validate the structures of newly synthesized derivatives. Additionally, the density functional theory (DFT) approach at M06/6–311G(d,p) level was utilized in order to calculate their optoelectronic and nonlinear optical (NLO) properties. Consequently, their HOMO-LUMO band gaps (E gap) were obtained in the range of 4.77–5.55 eV. A significant charge transfer from HOMO towards LUMO was investigated which was further supported by DOS. Moreover, they exhibited the maximum absorption wavelengths (λ max) in the UV- Vis region as 269.989–303.496 nm. Among the derivatives, BTMP was found with the least energy gap (4.77 eV) and the red-shifted absorption spectra (λ max =303.496 nm) as compared to other derivatives. Owing to these unique properties, BTMP was also found with significant linear polarizability ⟨ α ⟩ and hyperpolarizability (β tot and γ tot) values i.e., 2.816×10−23, 1.855 × 10−30 and 4.553 × 10−35 esu. , respectively among the titled compounds. These findings indicated the potential use of these organic derivatives in the NLO applications. [ABSTRACT FROM AUTHOR]

This work provides an in-depth study on selective ethanol synthesis over cobalt and copper supported on mesoporous nitrogen-rich carbon (MCN) materials. A series of nano-sized Cu–Co@MCN catalysts with variable compositions were designed to maximize the ethanol yield from bio-derived syngas (CO/H 2 > 2) by utilizing a nitrogen-rich mesoporous carbon (MCN), which serves two purposes i) the stabilisation of relatively small sized Co nanoparticle crystallites (Co: below 10 nm, geometrical structural promoter) with strong metal support interactions and ii) the promotion of sufficient electronic interactions (electronic promoter) to improve the reducibility of the catalyst. Characterisation of these novel catalysts by a range of techniques (XRD, BET, TPR, HRTEM, XPS, and EXAFS) confirmed that the metal ions are confined within the MCN matrix with highly uniform dispersion. This enhances metal support interactions, which promotes associative CO adsorption over complete CO dissociation. The Cu–Co@MCN catalyst shows potential for higher alcohol synthesis with high product selectivity for C1–C3 oxygenates in the liquid product stream, making it an attractive solution to alternative synthesis of higher alcohols. To elucidate the actual role of surface support nitrogen in-situ synchrotron PXRD studies were performed on the catalyst systems as well as on traditional support alternatives, e.g., carbon nanotubes and activated carbon. Furthermore, insights on catalyst deactivation and selectivity were achieved by in-situ high temperature infrared spectroscopic analysis (DRIFTS) studies, which is followed by in-depth Density Functional Theory (DFT) calculations outline the plausible route via stabilisation of CHO∗, CH 2 O∗ intermediates for selective ethanol formation. Image 1 [ABSTRACT FROM AUTHOR]

• New Ni(II), Co(II) and Mn(II) hydrazone complexes were synthesized. • The complexes were characterized by analytical and spectral methods. • The molecular structures of the complexes were investigated by density functional theory (DFT). • Molecular docking studies supported possible biological action against the transmissible gastroenteritis virus protease (4f49) and the COVID-19 main protease (6LU7). Octahedral Co(II), Mn(II) and Ni(II) complexes have been synthesized with a tridentate ONC-donor hydrazone ligand 5‑chloro-3-(2-(2,4-dinitrophenyl)hydrazono)indolin-2-one (H 2 L). The chemical structures of the complexes were elucidated by spectroscopic methods. The spectral data show an octahedral geometry where a cyclometallation was formed through deprotonation of the 6-C-H carbon of the 2,4-dinitrophenyl ring with O and azomethine N coordinating to the metal atom. DFT calculations were used to investigate the structures and the electronic properties of the complexes and their optimized structures were generated. Molecular docking studies on the transmissible gastroenteritis virus protease (4F49) and the COVID-19 main protease (6LU7) revealed that Ni(II) complex displayed the highest binding affinity (-9.7 kcal/mol and -8.2 kcal/mol) to the active site of proteins 4F49 and 6LU7 respectively. The protein-complex interactions studied for all the compounds exhibit favourable binding affinities, surpassing the -5.0 kcal/mol threshold reported in the literature. These studies indicate that Ni(II), Co(II) and Mn(II) cyclometallated complexes of the hydrazone ligand are potential inhibitors of SARS-CoV-2 and the gastroenteritis virus. [Display omitted] [ABSTRACT FROM AUTHOR]

• Elemental sulfur is an unstrained eight member ring. • Polymerization of sulfur is endothermic entropy driven. • Cyclic sulfur containing monomers provide high molar mass thermoplastic polymers. • Elemental sulfur gives linear high polymers in copolymerization with cyclic sulfur monomers. • Copolymerization of sulfur with some unsaturated monomers gives crosslinked stable polymers. The kinetics, thermodynamics and mechanistic studies of sulfur homo- and copolymerization with cyclic and vinyl monomers are described as the major subjects of our review article. Besides, the syntheses, homo- and copolymerization of cyclic mono- and polysulfides are added. The analytical text is complemented with review of the related theoretical topics (mostly DFT), and include theoretical studies of the experimental data of the corresponding sections. Recently, mostly because of the elaboration of the novel process of sulfur copolymerization, so called "inverse vulcanization", there is renewed interest in polymers of sulfur, with expectation of finding industrial applications, mostly as the Li-sulfur batteries, in optics, removal of toxic metals and biomaterials. We are also discussing papers on the equilibrium between polysulfur and sulfur, in homo- and copolymerization of sulfur with cyclic sulfides and with vinyl monomers. Copolymerization of sulfur is described for cyclic sulfides and vinyl monomers. Analysis of interaction with vinyl monomers involves both low temperatures - then sulfur is merely acting as the chain transfer agent, and for temperatures around the floor temperature, when more or less stable copolymers are formed with high sulfur content. It is also shown that with cyclic monomers the high molar mass copolymers of sulfur were prepared (up to 80 % of sulfur). Analysis of papers describing the molecular structures of copolymers of sulfur are complementing the analysis of the kinetics, thermodynamics and DFT of the studied processes, including the living/controlled polymerization of sulfur with cyclic sulfides. In the final section we analyse the published DFT and other theoretical analyses of the subjects discussed in the major text. These methods have been successfully applied to make predictions of the bond dissociation energies, enthalpies of formation, reaction energies and energy barriers, etc., contributing to a deeper understanding of the chemical processes, as it is shown in this review. [Display omitted] [ABSTRACT FROM AUTHOR]

Site-selective time-resolved laser spectroscopy techniques, which provide high spectral resolution at low temperatures (4.2 K and 6.5 K), were used to clarify the formation mechanism, spectral and kinetic properties of the Nd3+ ion single-site optical centers formed in the fluorite-type BaF 2 single crystals doped with Nd3+. This formation occurs by heterovalent substitution of Ba2+ host cations with additional charge compensation by F− anions. To determine the lifetimes of the Stark 4F 3/2 (1) levels of the Nd3+ impurity centers, the fluorescence decay kinetics was measured using the gated photon counting technique. The data from spectroscopic experiments were combined with density functional theory (DFT) calculations to identify and analyze the local structure of Nd3+ cations in the Nd3+ ions doped BaF 2 crystal. Our studies have shown that several types of single-site Nd3+ optical centers can be distinguished in BaF 2 :Nd3+. We confirmed the existence of an optical center with high C 4v site symmetry and a long radiative lifetime of the 4F 3/2 (1) state τ = 14.3 ms. We also describe two other configurations of centers with local structure characterized by low site symmetry of C s , which were identified and described for the first time. The decrease in the tetragonal site symmetry from C 4v to C s was explained by the fact that the Nd3+ dopants, distributed over the equivalent cationic positions of the fluorite-type crystal lattice, coordinate to anionic motifs that essentially differ in the position of the additional charge compensator F−. This structural variability induced in the local coordination environment of the optical center affects its spectroscopic properties through a shift in the energy of the 4F 3/2 (1) Stark level of the Nd3+ ion and results in a different radiative lifetime τ. • Nd3+ ion single-site optical centers in BaF 2 crystals were studied. • DFT analysis showed four configurations of the Nd3+ ion sites in BaF 2. • Local geometries of the Nd3+ ion single-sites in BaF 2 were determined. • The existence of Nd3+ site in BaF 2 with high C 4v site symmetry was confirmed. • Two configurations of the Nd3+ sites with low symmetry of C s were revealed. [ABSTRACT FROM AUTHOR]

• SET mechanism has been suggested to describe the nucleophilic aromatic substitution reactions of 2‑methoxy-3,5-dinitropyridine by secondary cyclic amines in acetonitrile solution. • E values of six anisoles have been predicted according to the E vs ω correlation (Eq.I) demonstrated in this work and found to agree with those reported in the literature. E = −93.41 + 23.73 ω (R 2 = 0.9997) (I). • The expansion of the applicability of Mayr's equation (II) to these types of processes further demonstrates the generality of this relationship. log k (20 °C) = s N (E + N) (II). The second-order rate constants (k) for the nucleophilic aromatic substitution reactions of 2‑methoxy-3,5-dinitropyridine 1 with secondary cyclic amines 2a-c in acetonitrile solution at 20 °C are reported. The logarithms of these rate constants are particularly significant as possible measures of the electrophilicity parameters E for 2‑methoxy-3,5-dinitropyridine 1 according to the linear free energy relationship log k (20 °C) = s N (N + E). Additional kinetic data for reactions of 2-methoxy-3,5-dinitropyridine 1 with a series of nitroalkyl anions in DMSO solution are also measured and found to agree with those calculated by Mayr's approach from the known two solvent-dependent parameters N and s N of nitroalkyl anions and the electrophilicity parameter E measured in this work. A Single Electron Transfer (SET) mechanism is proposed for the S N Ar reactions, on the basis of the linear Brönsted plot with the β nuc value of 0.94. The validity of this mechanism is confirmed by the agreement between the rate constants, k , and the oxidation potentials E° of these series of secondary cyclic amines. Also, reactivity descriptors such as the electronic chemical potential (μ), and the chemical hardness (η) for a series of pyridine derivatives were calculated by Density Functional Theory (DFT), and it is shown that the global electrophilicity index (ω = μ2/2η) is significantly correlated with the electrophilicity parameters E. The E parameters of various anisoles (see Figure) were derived from the correlation between experimentally measured electrophilicities (E) and global electrophilicity index (ω) calculated at B3LYP/6-311g(d,p) level for a series of pyridines. [Display omitted] [ABSTRACT FROM AUTHOR]

Pyridylbenzoxazole chelated ReVO complex (1) undergoes facile oxygen atom transfer to tertiary phosphine PMe 2 Ph (2) engendering ReIII–OPMe 2 Ph species (4) and attended with a change in singlet → triplet metal spin state. The LUMO of 1 is substantially localised (∼63%) on Re O π* fragment at an energy of −3.66 eV and interacts with the HOMO of PMe 2 Ph (−6.27 eV). The transition state parameters of second order OAT are Δ S ≠ = −36.9 J/K/mol and Δ H ≠ = +9.5 kcal mol−1. 4 is more stable in gas phase by 20.2 kcal mol−1 over 1. For 4 , the alpha-HOMO is predominantly controlled by metal centred d xz orbital (57%) at an energy of −4.54 eV, making it susceptible towards oxidation and eventually forms stereoretentive cationic Re(IV) species (4+), featuring doublet ground state. The ReIII product, 4 is isomer specific where the azole N is coordinated trans to OPMe 2 Ph group and pyridyl N opposite to Cl atom. No other isomer has been observed and the exclusive occurrence has been attributed to crystallisation mechanism and solid state packing. The present work embodies outward oxygen atom transfer (OAT) reaction from pyridylbenzoxazole (L1) chelated oxorhenium(V) complex of type [ReOCl 3 (L1)], 1 towards oxophilic PMe 2 Ph resulting in the formation of reduced Re(III) derivative [Re(OPMe 2 Ph)Cl 3 (L1)], 4 containing oxidised phosphine trans to azole nitrogen. Another possible isomer (4a) having oxidised phosphine trans to pyridyl nitrogen has not been isolated. Structural elucidation of 4 reveals meridional disposition of three Cl atoms around the metal featuring distorted octahedral geometry. DFT analysis of isomers of type [Re(OPMe 2 Ph)Cl 3 (L1)] (4 and 4a) confirms isoenergetic nature in gas phase, however, stereospecific binding of L1 to Re(III) centre affording 4 as exclusive product is attributed to crystal packing force. 1 → 4 redox transformation has also been attended with the change in singlet → triplet spin state of the metal. Triplet state of 4 is more stable by ca. 15 kcal mol−1 compared to the singlet state in gas phase. Two electron paramagnetic nature (2.13 μ B) in solid state affirms triplet ground state characterised with strong orbital coupling. Kinetic data for 1 → 4 transformation suggests associative pathway (Δ S ≠ = ∼−36 J/K/mol) with no major structural reorganisation in the primary coordination sphere of the substrate and the reagent (Δ H ≠ = ∼+10 kcal mol−1) to reach the transition state. Pyridylbenzthiazole (L2) chelated oxorhenium(V) complex of type [ReOCl 3 (L2)], 1b also reacts with PMe 2 Ph in a same manner to from [Re(OPMe 2 Ph)Cl 3 (L2)], 4b where the pyridyl nitrogen lies trans to phosphineoxide moiety unlike 4. The second order rate constants of OAT to PMe 2 Ph for [ReOCl 3 (L1)] are nearly two times higher than that of [ReOCl 3 (L2)] at all recorded temperatures due to difference in azole heteroatom electronegativity, ReV O bond length and ReVI/ReV reduction potential. [ABSTRACT FROM AUTHOR]

• The benzoimidazoisoindole derivatives were designed and synthesized. • Structural and spectral analysis of the prepared compounds were investigated. • The target compounds exhibited obvious dual-state emission (DSE) properties. • DFT was carried out to help understand the relationship between electronic structures and photophysical properties. Benzoimidazoisoindoles are key structural motifs, widely found in pharmaceutical drugs and functional materials. However, very few strategies have been developed for the synthesis of benzoimidazoisoindoles, which greatly limited their applications. Herein we report an efficient approach for synthesizing benzoimidazoisoindole derivatives via palladium-catalyzed tandem cyclization of 2-(2-bromophenyl)-1 H -benzo[ d ]imidazoles and isocyanides. Various benzoimidazoisoindoles were prepared in 63–86 % yields under air atmosphere at 100°C. The benzoimidazoisoindoles were characterized by UV–vis, photo-fluorescence, 1H and 13C NMR and HMRS. Furthermore, the single crystal structure of compound 3aa was determined to be of monoclinic system, space group I2/a, with α = 17.0080(4), b = 5.89820(10), c = 29.3286(7) Å, β = 102.948(2)°, V = 2867.34(11) Å3, D c = 1.276 g/cm3 , Z = 8, F(000) = 1168.0, μ (Cu Kα) = 0.599 mm−1, R = 0.0373 and w R = 0.0961. Photophysical property tests demonstrated that the designed benzoimidazoisoindoles exhibited typical dual-state emission (DSE) phenomenon. Density functional theory (DFT) calculation was also conducted to help understand the relationship between electronic structures and photophysical properties. Modified skeleton, the fused system includes benzoimidazoisoindole ring based on the structure–property relationship helps to design new, more effective types of dual-state emission materials. [ABSTRACT FROM AUTHOR]

• A quinoline-appended acylhydrazone H 2 L was designed and prepared. • The Zn(II) acylhydrazone complex [Zn(HL) 2 ]·H 2 O was prepared and elucidated tructurally. • The ligand HL and its Zn(II) complex showed unique luminescent mechanochromism. • The self-assembly process and weak intermolecular forces of complexes were explained. In the work, a quinoline-appended acylhydrazone H 2 L was designed and prepared via a Schiff base condensation reaction of quinoline-2-formaldehyde and salicylhydrazide. Further, a new zinc(II) complex, [Zn(HL) 2 ]·H 2 O was synthesized by the reacting of the ligand H 2 L and Zn(NO 3) 2 ·6H 2 O in dichloromethane/ethanol solution. The ligand and its Zn(II) complex were elucidated via UV–Vis, FT-IR, DFT calculation, Hirshfeld surfaces, MEP & IRI analyses, and X-ray single-crystal diffractions. The results of Hershfield surface analysis showed that there are obvious hydrogen bond interactions and C H···π mutual effect in the Zn(II) complex. In addition, solid-state photoluminescence properties indicated that H 2 L and its Zn(II) complex represent uncommon luminescent mechanochromism tuned via intermolecular hydrogen bonds. A quinoline-appended acylhydrazone ligand H 2 L and its Zn(II) complex [Zn(HL) 2 ]·H 2 O, were prepared and elucidated structurally. The results of Hershfield surface analysis showed that there are obvious hydrogen bond interactions and C H···π mutual effect in the Zn(II) complex. In addition, solid-state photoluminescence properties indicated that H 2 L and its Zn(II) complex represent uncommon luminescent mechanochromism tuned via intermolecular hydrogen bonds. [Display omitted] [ABSTRACT FROM AUTHOR]

To investigate c-Src, a non-receptor tyrosine kinase dysregulated in various cancer types including colon, breast, and pancreatic cancers, as a potential drug target for cancer therapy. Ligand-based pharmacophore modeling and 3D-QSAR analysis on a dataset of 34c-Src tyrosine kinase inhibitors were employed. The established pharmacophore model (DDRRR_1) features two hydrogen bond donor (D) and three aromatic ring (R) features, exhibiting favorable parameters (R2 = 0.926; Q2 = 0.895; F value = 47.9). Hypothesis validation, enrichment analysis, and contour plot analysis were conducted, followed by virtual screening of a PubChem database using the optimized pharmacophore model and filtering based on the Lipinski rule of five. The most promising inhibitors underwent multistep molecular docking, density Functional Theory (DFT) analysis, ADMET assessments, molecular dynamics simulation, and PCA. CID_70144047 emerged as the most promising hit with all the above favorable properties. The study provides a comprehensive approach for identifying novel c-Src tyrosine kinase inhibitors, highlighting CID_70144047 as a promising leads with potential therapeutic applications in cancer treatment. [ABSTRACT FROM AUTHOR]

[Display omitted] • Novel transition metal chelates based on a bidentate NO-donor Schiff base ligand were efficiently synthesized. • DFT analyses for geometrical optimization of the synthesized compounds. • Biological studies including antimicrobial and anti-proliferative activities of the synthesized compounds. • Intercalative binding with macromolecular biological receptors was supported by molecular docking studies. • Correlation between the estimated DFT data and molecular docking results. It is crucial to establish a correlation between the chemical structure of transition metal chelates and their anticipated biological activity to create efficient bioinorganic medications. Thus, new bivalent transition metal chelates; M = Mn(II), Co(II), Ni(II), Cu(II), Zn(II), and Cd(II), were easily synthesized from an innovative bidentate NO-donor Schiff base ligand (HL). A comprehensive series of physicochemical techniques like FT-IR, 1H NMR, ESR, TGA and UV–Vis spectroscopy was used to characterize the synthesized compounds. The metal is evidently coupled to two ligands through the deprotonated enolic oxygen and nitrogen atoms of imine groups in all chelates. The obtained analytical and spectroscopic data revealed that the chelates of Mn(II), Co(II), Ni(II) and Cu(II) adopted octahedral structures with two coordinated water molecules. On the other hand, the Zn(II) chelate was found to be a tetrahedron, while the Cd(II) one was a distorted tetrahedron. The energy optimized geometry of HL and some of its chelates as well as their quantum reactivity descriptors were estimated by DFT analysis. The antimicrobial and cytotoxicity screening exhibited that the compounds were bioactive with various biological activities. In addition, the binding interaction characteristics of the ligand and the Cu(II), Zn(II) and Cd(II) chelates were validated by molecular docking processes using three macromolecular biological receptors (Aureolysin, Staphylococcus Aureus metalloproteinase (1BQB), a penicillin-binding protein 3 from Escherichia Coli (4PJP) and a B-DNA (1BNA). The biological findings were correlated with the calculated DFT data and molecular docking results. [ABSTRACT FROM AUTHOR]

Graphical abstract Highlights • Monodispersed chitosan microspheres were prepared by facile microfluidics technique. • Multi-stage interactions between heavy metal ions and adsorbents were revealed. • High selective adsorption in the present of other competitive ions was demonstrated. • Selectivity mechanism was well illustrated by ionic scale effect and DFT analysis. • The re-adsorption efficiency is still higher than 74% after 5 regeneration cycles. Abstract Many industrial wastewater streams contain heavy metals, posing serious and irreversible damage to humans and living organisms, even at low concentrations due to their high toxicity and persistence in the environment. In this study, high-performance monodispersed chitosan (CS) microspheres were prepared using a simple microfluidic method and evaluated for metal removal from contaminated water. Batch experiments were carried out to evaluate the adsorption characteristics for the removal of copper ions, one representative heavy metal, from aqueous solutions. The inherent advantages of microfluidics enabled a precise control of particle size (CV = 2.3%), while exhibiting outstanding selectivity towards target ions (adsorption capacity 75.52 mg g−1) and fair regeneration (re-adsorption efficiency 74% after 5 cycles). An integrated adsorption mechanism analytic system was developed based on different adsorption kinetics and isotherms models, providing an excellent adsorption prediction model with pseudo-second order kinetics (R2 = 0.999), while the isotherm was fitted best to the Langmuir model (R2 = 0.998). The multi-step adsorption process was revealed via quantitative measurements and schematically described. Selective adsorption performance of CS microspheres in the present of other competitive metal ions with different valence states has been demonstrated and studied by both experimental and density functional theory (DFT) analysis. [ABSTRACT FROM AUTHOR]

Abstract The crystal and molecular structures of 4,4′-dimethyl-3,3′,5,5′-tetranitro-2,2′-hydrazobipyridine have been determined by X-ray diffraction studies and DFT quantum chemical calculations. The 6-311G (2d, 2p) basis set with the B3LYP functional has been used to discuss the optimised structure and vibrational dynamics of the studied compound. It crystallizes in the monoclinic C 2/ c space group with one-half molecule in the asymmetric unit. The intramolecular N H⋯O hydrogen bonds and weak intermolecular C H⋯O contacts play an important role in stabilization of the structure. Structural and vibrational properties of the studied compound have been compared to those of other similar compounds. The conformation of the hydrazo bridge has been analysed in relation to the intramolecular N H⋯O interactions inside the monomeric form. Low temperature behavior of the studied compound has been discussed. Graphical abstract Image 1 Highlights • The crystal structure of 4,4′-dimethyl-3,3′,5,5′-tetranitro-2,2′-hydrazobipyridine was studied. • The IR (measured from 5 to 300 K) and Raman spectra of studied compound were recorded. • The IR and Raman wavenumbers were calculated from the optimised geometry of molecule. • X-Ray, IR, Raman and DFT methods confirm the existence of an intramolecular HBs. • The vibrational characteristics of the hydrazo-bond were reported. [ABSTRACT FROM AUTHOR]

Graphical abstract Highlights • Six pyridazine-based heteroleptic copper(II) complexes have been synthesized. • Complexes 3 and 4 with diethylamino group exhibited higher anticancer activity. • Complexes 3 and 4 inhibited cell growth at S phase of the cell cycle. • Molecular modeling studies indicate strong binding of complexes 3 and 4 with FGFR. Abstract A new series of heteroleptic copper(II) complexes of the type [Cu(L1−3)(diimine)](ClO 4) (1 – 6) have been synthesized using three pyridazine-based ligands (3-chloro-6-(salicylidenehydrazinyl)pyridazine (HL1), 3-chloro-6-(4-diethylaminosalicylidenehydrazinyl)pyridazine (HL2) and 3-chloro-6-(5-bromosalicylidenehydrazinyl)pyridazine (HL3), and diimine (2,2′-bipyridine (bpy) or 1,10-phenanthroline (phen)) as co-ligands. The ligands and their copper(II) complexes have been characterized by elemental analyses and spectroscopic methods. The copper(II) complexes display ligand-field band in the region 641–661 nm suggesting square pyramidal geometry. The optimized structures of the complexes and their molecular orbital calculations obtained by the density functional theory (DFT) also showed five coordinated distorted square pyramidal geometry around the copper(II) ion. The cyclic voltammetric analyses of copper(II) complexes exhibit one-electron irreversible reduction wave (E pc = −0.596 to −0.641 V) in the cathodic potential region. Anti-proliferative activity of the complexes against breast cancer MDA-MB-231 cell line was evaluated by MTT cell proliferation assay, and the clonogenic assay revealed improved cytotoxicity for the complexes with potency higher than the standard drug cisplatin. Since the complexes 3 and 4 with diethylamino substituent displayed higher anti-proliferative activity than the other complexes, these complexes were chosen for apoptosis and cell cycle analysis. The apoptosis induction was analyzed by AO/EB staining, and the flow cytometry showed the inhibition of cell growth at the S-phase of the cell cycle. Additionally, the interaction of copper(II) complexes with FGFR kinase receptor have been studied by in silico molecular docking studies. [ABSTRACT FROM AUTHOR]

Symmetrical and unsymmetrical bis-aryl-α,β-unsaturated ketones were synthesized in moderate to excellent yield by treating cyclohexanone with various aldehydes. Dimethylammonium dimethylcarbamate (DIMCARB) was used as both catalyst and reaction medium for the synthesis of monoarylidenes cycloadduct intermediates, which was further used to produce diarylidene cyclohexanones. All the 34 compounds synthesized were evaluated for their anti-proliferative activity, particularly against promastigote of Leishmania amazonensis , epimastigoteand trypomastigoteof Trypanosoma cruzi . Eighteen compounds displayed anti-leishmanial activity against promastigotes of L . amazonensis with IC 50 values ranging from 2.8 to 10 μM. In addition, two compounds exhibited significant antitrypanosomal activity against epimastigotes of T. cruzi with IC 50 values of 5.2 ± 0.8 and 3.0 ± 0.0 μM, while five compounds exhibited activity from 15.0 ± 1.4 to 30.2 ± 1.8 μM against trypomastigote of T. cruzi . Moreover, all compounds were more selective against the parasites than the epithelial cells. The unsymmetrical compounds 16 , 28 , 30 and 33 can be considered as favorable anti-parasitic lead molecule having IC 50 and EC 50 values in the low-micromolar range, better than the reference drug benznidazole, and low cytotoxicity against Vero cells. The potent compounds were screened in silico against 17 enzymes of T. cruzi and best scoring were found against Dihydroorotate Dehydrogenase. [ABSTRACT FROM AUTHOR]

This paper presents the evaluation of isosteric heats of adsorption at zero coverage for AQSOA type zeolites and water systems. The adsorption process is identified by favorable adsorptive sites with larger interaction potentials between water molecules and the molecular structure of AFI and CHA type zeolites, and a cylindrical Lennard-Jones potential model is applied to calculate the external wall potential. The isosteric heat of adsorption at zero coverage ( Q s t o ) is calculated employing Boltzmann weighted potential with the multiple layers of zeolite-structure channel. The most favorable adsorptive sites are identified (i) at the surface of the zeolite pore for CHA type zeolite such as AQSOA-Z02 and (ii) inside the zeolite pore for AFI (type AQSOA-Z01 and Z05) zeolites. The simulated Q s t o values are compared with (i) experimentally measured isosteric heat of adsorption data at low pressure regions (0–0.1 kPa) and (ii) Q s t o obtained from the density functional theory (DFT). Theoretically, the maximum Q s t o is found at the pore width of 7.5 Å for both AFI and CHA type zeolites. The maximum Q s t o > 50 kJ/mol is obtained at the first layer of AFI zeolite (AQSOA-Z01 and Z05) structure. [ABSTRACT FROM AUTHOR]

[Display omitted] • New essential oil component derived hydrazone (EOCD) was synthesized efficiently using ultrasonication. • In all solvents, EOCD exhibited dual emissions. • Large Stokes shifted emission originated because of twisted intramolecular charge transfer. • EOCD showed higher NLO, antioxidant, and antibacterial properties. • DFT results were in good agreement with the experimental deductions. Hydrazones derived from essential oil components have attracted considerable interest because of their antimicrobial, antioxidant, and nonlinear optical applications. In the present work, a new essential oil component derivative (EOCD), cuminaldehyde-3-hydroxy-2-napthoichydrazone (CHNH), was synthesized. EOCD was characterized by Fourier transform infrared spectroscopy, mass spectrometry, nuclear magnetic resonance (1H and 13C) spectroscopy, elemental analysis, ultraviolet–visible absorption spectroscopy, and field-emission scanning electron microscopy. Thermogravimetric analysis and X-ray diffraction showed a higher stability, phase-pure, and non-existent isomorphic phase transition in EOCD. Solvent studies indicated that the normal emission band was caused by the locally excited state and the large Stokes shifted emission originated because of the twisted intramolecular charge transfer. The EOCD possessed higher direct and indirect band gap energies of 3.05 eV and 2.90 eV respectively, as determined by the Kubelka–Munk algorithm. The outcomes of frontier molecular orbitals, global reactivity descriptors, Mulliken, and molecular electrostatic potential surface by density functional theory calculations revealed high intramolecular charge transfer, good realistic stability, and high reactiveness of EOCD. The hydrazone EOCD exhibited higher hyperpolarizability (18.248 × 10−30 esu) in comparison to urea. Antioxidant test results indicated that EOCD showed significant antioxidant activity (p < 0.05), as determined by the DPPH radical scavenging assay. The newly synthesized EOCD showed no antifungal activity against Aspergillus flavus. Additionally, the EOCD showed good antibacterial activity against Escherichia coli and Bacillus subtilis. [ABSTRACT FROM AUTHOR]

In this elucidation, alternative collagen sources were investigated. Chicken foot waste is one of the alternate sources due to its high collagen protein concentration. Herein, high-quality collagen was produced from chicken foot by-products from natural sources. NaOH and acetic acid were used in the extraction procedure, and the extracted collagen was hydrolyzed to form gelatin with a yield of 10%. Furthermore, we study the effect of gelatin on the olefinic benzene-sulfonamide interactions through graft polymerization. Firstly, the nucleophilic substitution reaction of the benzenesulfonyl chloride derivative with aminoacetophenone in pyridine affords the corresponding (E)-N-(4-(3-(4-bromophenyl) acryloyl) phenyl)-4-methyl benzene sulfonamide (4) (Br-PS) in excellent yield. Furthermore, the graft polymerization of Br-PS via free radical polymerization onto the skeleton of gelatin gave the corresponding poly (E)-N-(4-(3-(4-bromophenyl) acryloyl) phenyl)-4-methyl benzene sulfonamide-grafted gelatin [poly (Br-PS)-g-Gelatin] in good yield. The obtained compounds were elucidated using spectral analysis such as FT-IR, 1HR, SEM, and TGA and displayed diverse interactions because of the presence of various NH, C O, OH, and CH = functional groups, which can make different hydrogen bond interactions. We confirmed these proposed structures through the DFT/B3LYP/6–31(G) premise set and showed different descriptors for them. Moreover, the new synthesized Poly (Br-PS)-g-Gelatin has good electrochemical properties. However, cyclic voltammetry gives a well-known hysteresis-type loop, which is significant for a supercapacitor. Furthermore, the synthesized polymer was stable electrochemically at different scan rates, and there was no damage to the composition electrode surface. Additionally, (Br-PS), Gelatin, and poly (Br-PS)-g-Gelatin exhibited antimicrobial and antioxidant activity, which was affirmed by molecular docking simulations with diverse proteins. [Display omitted] • Gelatin extracted from chicken feet. • Graft polymerization of Gelatin with a novel monomer. • Characterization of the possible interaction of novel sulphonated Gelatin. • Electrochemical studies of synthesized polymers with supercapacitor behavior. • Antimicrobial and antioxidant properties of these polymers with docking simulation. [ABSTRACT FROM AUTHOR]

• Synthesis of new benzothiazol metal complexes and their characterization. • Geometry optimization for structural verification. • Investigation the activity of the prepared complexes in catalytic organic synthesis. • Prediction the reaction mechanism supported by DFT study. Here, using Pd2+, Fe3+, and Ni2+ ions, we established new imidazole complexes. These complexes were described in the initial section to provide their chemical formulas. With the exception of the Pd (II) chelate (BIL-Pd), which has a square-planer configuration, the octahedral geometry was recommended for the other examined complexes. The condensation reaction of three components of aromatic aldehyde, 2,4 thiazolidinedione, and malononitrile results in the straightforward and highly efficient one-pot synthesis of 5-amino-2-oxo-3,7-dihydro-2H-pyrano[2,3- d ]thiazole-6-carbonitrile derivatives under controlled and environmentally friendly reaction conditions. (BIL-Pd) provides an effective, recyclable and promising heterogeneous solid catalyst. Utilizing a green solvent (EtOH/H 2 O), a shorter reaction time, and excellent efficiency (98%) were the main benefits of the recommended catalyst. In addition, the environmentally friendly features of this synthetic procedure were further investigated by looking at BIL-capacity Pd's to be recycled for six consecutive cycles without significantly losing catalytic activity. In addition, the BILPd complex outperformed alternative Lewis acids, basic catalysts, and ionic liquids in the production of 5-amino-2-oxo-3,7-dihydro-2H-pyrano[2,3- d ]thiazole-6-carbonitrile derivatives.It is desired due to its mild conversion and compatibility with a variety of functional groups. Additionally, computational issues were usually taken into account in conjunction with how they influenced identifying or announcing functionally relevant variable qualities. In order to elucidate the reasons for the superiority of the BILPd complex, DFT analysis was also used. To support the proposed methodology, the optimization procedure for intermediates was also put into practice. Using a combination of H 2 O and C 2 H 5 OH as an environmentally friendly solvent and green catalytic technique the catalyst exhibits high selectivity and reactivity under mild reaction conditions, making it a promising candidate for a wide range of applications in green chemistry. This strategy's simplicity, safety, commercially accessible catalyst, stability, fast reaction time, and outstanding yields may be used in the industry in the future. [ABSTRACT FROM AUTHOR]

The bandgap of two-dimensional graphene (G), graphene oxide (GO), and reduced graphene oxide (r GO) materials is modified by the gradual incorporation and removal of functional groups on the surface of the material. In this work, using Density Functional Theory (DFT) with BIOVIA Materials Studio software, the variation of the bandgap of GO and r GO as a function of the O/C ratio has been studied. The direct relationship between the bandgap and the number of epoxide functional groups in the GO is demonstrated. A gradual increase in the bandgap from 0.211 to 3.58 eV was observed by varying the O/C ratio from 0.06 to 0.50. In the range of O/C ratios from 0.17 to 0.28, the bandgap decreased, estimating the lowest value of 0.0211 eV at O/C = 0.22 despite the increased functional groups in the material. This phenomenon is explained by the balance between the number of sp2 conducting states and the loss of linearity of the sheets due to the incorporation of functional groups. On the other hand, the GOs were reduced by gradually removing their functional groups at different O/C ratios, ranging from 0.50 to the total elimination of the epoxide functional groups. This study showed that the bandgap of the now-called r GOs varies according to two parameters: (i) the number of functional groups to be eliminated in a GO (reduction process) and (ii) the number of functional groups present in the GO to be reduced. This theoretical study has calculated the existence of multiple bandgaps in these materials, finding the most significant difference in the O/C ratio=0.33, estimating bandgaps of 0.50 eV and 1.82 eV, for r GO and GO, respectively, thus raising the need to be more specific in their denomination. Finally, the use of a nomenclature based on subscripts a , b , c, and d , describing the number of layers, the type of functional group, the number of functional groups added (in GO), and the number of functional groups removed in r GO, respectively, has been proposed. [Display omitted] • Studied DFT systematically: O/C ratio's impact on GO & r GO bandgap due to epoxide groups. • The promising possibility of totally reducing r GO to pure graphene (G) by DFT was demonstrated. • Proposed nomenclature for GO & derivatives promotes standardization & clarity in naming complex structures. [ABSTRACT FROM AUTHOR]

This study aims to investigate the potential therapeutic application of Ixeridium dentatum (ID) in treating atopic dermatitis (AD) through network pharmacology, molecular docking, and molecular dynamic simulation. We employed GC-MS techniques and identified 40 bioactive compounds present in the ID and determined their targets by accessing public databases. The convergence of compounds and dermatitis related targets led to the identification of 32 common genes. Among them, IL1B, PTGS2, IL6, IL2, and RELA, were found to be significant targets which were analyzed using Cytoscape network topology. The KEGG pathway evaluation revealed that these targets were significantly enriched in the C-type lectin receptor signaling pathway. The therapeutic efficacy of Stigmasta-5,22-dien-3-ol, Urea, n-Heptyl-, and 3-Epimoretenol was demonstrated in molecular docking assay, as evidenced by their presence in the core compounds of the compound-target network. Furthermore, these compounds exhibited significant kinetic stability and chemical reactivity in DFT quantum analysis when compared to their co-crystallized ligands and reference drug, indicating their potential as key targets for future research. Among the top three docking complexes, namely IL6–3-Epimoretenol, and IL2- Stigmasta-5,22-dien-3-ol, both demonstrated exceptional dynamic characteristics in molecular dynamics simulations at 100 ns. The feasibility of these compounds could be attributed to the prior traditional interrelationship between ID and AD. Overall, this research elucidates the interplay between AD-associated signaling pathways and target receptors with the bioactive ID. The proposal posits the utilization of antecedent compounds as a substitute for the customary pharmaceutical intervention that obstructs the discharge of cytokines, which incite dermal inflammation in the C-type lectin receptor signaling pathway of atopic dermatitis. [Display omitted] • Ixeridium dentatum (ID) is used as remedial for skin inflammation and atopic dermatitis (AD). • GC-MS explored 40 compounds which interplay with IL1B, PTGS2, IL6, IL2, and RELA genes for AD progression. • Those genes enriched in C-type lectin receptor signaling pathway for the regulatory cascades of this AD. • Network pharmacology revealed that Stigmasta-5,22-dien-3-ol, Urea, n-Heptyl-, and 3-Epimoretenol were the key compounds. • Molecular docking and dynamics simulation further corroborated their interactive association significantly. [ABSTRACT FROM AUTHOR]

Series of novel 1,2,3-triazole, and 1,2,3- triazoline glycosides (a-e) were efficiently synthesized starting from d -arabinose in an effort to synthesize a new type of hybrid molecules containing sugar azide. The key step involved is the introduction of a new group, ethylene glycol, to the anomeric site and protection of the hydroxyl groups with acetic anhydride. Following that, the acetyl group is converted into ethylene glycol to tosylate. Compound Azido ethyl- O -β- d -arabinofuranoside 4 was synthesized with good yield by treating the derivative 3 with sodium azide, which displaced the tosylate 3 and replaced it with the azide group. The new glycosides were synthesized via a 1,3-dipolar cycloaddition reaction between the intermediate compound 4 and several alkenes and alkynes. The triazole and triazoline compounds were characterized by FT-IR, 1H NMR, 13C NMR, LC/MS-IT-TOF spectral, and C·H.N. analysis. The antimicrobial screening was assayed using the disc diffusion technique revealed moderate to high potential inhibitory values against three test microorganisms compared to standard drugs. Their pharmacokinetics evaluation also showed promising drug-likeness and ADME properties. Furthermore, density functional theory (DFT) was utilized to obtain the molecular geometry of the title compounds utilizing B3LYP/6-311G++ (d, p), molecular electrostatic potential (MEP), frontier molecular orbitals (FMOs) through the investigation of HOMO and LUMO orbitals, and energy gap value. A lower energy gap value denotes that electrons can be transported more easily, indicating that molecule (b) is more reactive than other compounds. Molecular docking analysis revealed that all the designed triazole and triazoline glycosides interacted strongly inside the active site of the enzyme (PDB ID: 2Q85). and exhibits high docking scores, higher than the standard drug. The range of docking scores is −7.99 kcal/mol compound (a) to −7.42 kcal/mol compound (e). [Display omitted] • Novel 1,2,3-triazole and 1,2,3-triazoline glycosides were synthesized from d -arabinose, introducing a new group, ethylene glycol, to the anomeric site and protecting hydroxyl groups with acetic anhydride. • Compound Azido ethyl- O -β- d -arabinofuranoside 4 was successfully synthesized with good yield by treating the derivative 3 with sodium azide, resulting in the replacement of the tosylate group with an azide group. • The new glycosides were synthesized through a 1,3-dipolar cycloaddition reaction between compound 4 and various alkenes and alkynes. • Characterization of the triazole and triazoline compounds was performed using FT-IR, 1H NMR, 13C NMR, LC/MS-IT-TOF spectral, and C·H·N. analysis. • Antimicrobial screening using the disc diffusion technique revealed moderate to high inhibitory values against three test microorganisms, demonstrating potential as antimicrobial agents compared to standard drugs. • Pharmacokinetics evaluation showed promising drug-likeness and ADME (absorption, distribution, metabolism, and excretion) properties for the synthesized compounds. • Density functional theory (DFT) analysis was employed to determine the molecular geometry of the compounds and investigate their molecular electrostatic potential (MEP) and frontier molecular orbitals (FMOs) through HOMO and LUMO orbitals. A lower energy gap value indicated higher reactivity for compound (b) compared to other compounds. • Molecular docking analysis revealed strong interactions of the designed triazole and triazoline glycosides within the active site of the enzyme (PDB ID: 2Q85), with higher docking scores than the standard drug. • The range of docking scores varied from −7.99 kcal/mol for compound (a) to −7.42 kcal/mol for compound (e), indicating favorable binding affinity. [ABSTRACT FROM AUTHOR]

In order to study the steric effect in the formation hydrogen bonded complexes two systems were chosen. The formation of hydrogen bonded complexes of N , N -dimethylaniline (DMA) with o-chlorophenol (o-CP) as well as m-chlorophenol (m-CP) in tetrahydrofuran medium is established by ultrasonic and UV spectral methods. Ultrasonic velocity (u), density (ρ) and viscosity (η) are measured for the two systems in the concentration range 0.01 M–0.1 M and acoustical and excess thermo acoustical properties are computed. The trend in the acoustical and excess parameters with concentration in both the ternary systems establishes the formation of hydrogen bonded complexes between tertiary amine (DMA) and the two chlorophenols. The formation constants (K) of the hydrogen bonded complexes are reported and compared with those obtained by UV spectral method. It may be pointed out that trend in K values obtained by acoustical method is the same as that obtained by optical method. Experimentally obtained K values are correlated with the molecular properties of chlorophenols computed using B3LYP/6-311 ++G(d,p) basis set. The geometry, bond characteristics and interaction energies of the hydrogen bonded complexes were investigated through quantum chemical calculations. The computed values of molecular properties explain the trend in the experimental ‘K’ values of the two complexes. It is found that complex of ortho-Chlorophenol (o-CP) with DMA is thermodynamically less stable than the DMA-meta-Chlorophenol (m-CP) complex indicating the steric influence of chloro substituent near the site of complex formation. [ABSTRACT FROM AUTHOR]

Highly active and well defined Au-Cu nanoparticles supported on reduced graphene oxide (rGO) were synthesized by a simple and one-step deposition-precipitation method. The nanoparticles were thoroughly characterized by UV–vis, X-ray diffraction (XRD), High resolution transmission electron microscope (HRTEM), Scanning transmission electron microscope (STEM) with line scanning and line mapping energy dispersive X-ray spectroscopy (EDS), Raman and X-ray photoelectron spectroscopy (XPS). The composition dependant catalytic activity for the synthesized catalyst was evaluated in the reduction of 4-nitrophenol (4-NP). Among different metal and bimetallic Au-Cu compositions, Au 3 -Cu 1 exhibited highest activity with rate constant of 96 × 10 −3 s −1 , which is superior to all other reported work. Within the density functional theory framework, theoretical investigations of our catalyst were carried out to find the reason behind its superior catalytic activity. It has been found that unique synergistic effect between the highly dispersed Au-Cu nanoparticles and rGO support helps in the efficient adsorption of 4-NP on Au 3 -Cu 1 /rGO catalyst, highlighting the importance of hybrid bimetallic nanoparticle-GO structure for enhanced catalytic activity. Moreover, effect of various support materials such as activated carbon and alumina was studied on the catalytic activity of Au-Cu nanoparticles. In addition, our catalyst demonstrated excellent activity for the reduction of toxic azo dyes (congo red, methyl orange, and erichrome black T), demonstrating its ability for multiple reduction reactions. Moreover, the efficient removal of the produced amines after the reduction reaction was demonstrated via a convenient waste management strategy using an industrial solid waste red mud. Our results will lead to the possibility of designing suitable GO-based bimetallic system with superior catalytic performance in environmental remediation applications. [ABSTRACT FROM AUTHOR]

• Copper (II) complex, Cu(dmp)(malon)(H 2 O)](NO 3) 2 with malonamide and 2,9-dimethyl-1,10-phenanthroline was synthesised. • Copper (II) complex was crystallized in the monoclinic space group P2 1/ n with the copper (II) ion exhibiting distorted square pyramidal coordination geometry. • The DNA-binding affinity of the metal complex was investigated. • Anticancer activity of the complex was determined in the hepatocellular carcinoma cell line. A new copper (II) complex, [Cu(dmp)(malon)(H 2 O)](NO 3) 2 where malon = malonamide and dmp = 2,9-dimethyl-1,10-phenanthroline, has been synthesized and characterized by elemental analysis, FT-IR, UV–Visible and single crystal XRD techniques. The complex was crystallized in a monoclinic system with space group P 2 1 / n. Single-crystal XRD studies have established that the copper (II) complex cation has a distorted square-pyramidal geometry, with Jahn-teller distortion occurring in the CuN 2 O 3 core. The DFT/UB3LYP/LANL2DZ level of theory was used to optimize the structure of the present complex. The essential interactions within the crystal structure that lead to molecular packing were identified using Hirshfeld surface analysis. UV–Visible absorption titration, fluorescence, cyclic voltammetry, and viscometric titration studies were used to study the interactions of the present complex with calf thymus DNA (CT-DNA) and propose a partial intercalation binding mechanism. The complex demonstrated strong cytotoxic effects against the human hepatocellular carcinoma cell line (HepG2), and it was discovered to have effective antibacterial and antifungal properties. The efficient binding of the copper (II) complex was observed from molecular docking analysis. [Display omitted] [ABSTRACT FROM AUTHOR]

• The synthesis, crystallization, and characterization of two new complexes {Ni(L) 2 Cl 2 } (I) and {Hg(L)Cl 2 } (II) based on 1-methylimidazole-2-aldoxime as ligand were reported. • The complexes were analyzed using single-crystal diffraction, FT-IR, NMR, UV–visible and cyclic voltammetry. • A descriptive study of complexes {Ni(L) 2 Cl 2 } (I) and {Hg(L)Cl 2 } (II) was done by using density functional theory at DFT/B3LYP/(6-31G + (d) basis set. • Hirshfeld surface analysis was performed to study the nature of intermolecular interactions within the crystal structure via 3D and 2D fingerprint surfaces and to demonstrate H-bonding with close contacts in crystal via dnorm surface. In this work, we reported the experimental study of two new complexes named bis[chloro(1-methyl-1 H -imidazole-2-carbaldehyde oxime) Nickel(II) {Ni(L) 2 Cl 2 } (I) and Di-μ-chloro-bis[chloro(1-methyl-1 H -imidazole-2-carbaldehyde oxime) mercury(II) {Hg 2 (L) 2 Cl 4 }, DMF (II) based on (1-methylimidazole-2-aldoxime, L). The synthesis, crystallization, and characterization were detailed. Complex I display a hexa-coordinated compound with a distorted octahedral geometry. The NiII ion is coordinated to two ligands in bidentate mode through nitrogen atoms. Complex II has one unique HgII atom and forms a dimeric complex that contains two HgII atoms related by a crystallographic inversion center. In this complex, the oxime ligand is ligated to the metal ion in a monodentate fashion through the nitrogen atoms. On the basis of bond distances, this complex exhibits a distorted tetrahedral geometry around each mercury center metal. The complexes are analyzed using single-crystal diffraction, FT-IR, NMR, and UV–visible. Cyclic voltammetry was also used to understand the electrochemical behavior of the ligand and both complexes. Furthermore, we have performed DFT calculations to get more about the spectral electronic transitions' nature, reactivity, and electronic structure of the ligand and complexes. [Display omitted] [ABSTRACT FROM AUTHOR]

• Investigation of noncovalent interactions in tetrahydrocarbazole-carbonitrile scaffold. • Understanding the role of O H...N, N H...O, C H...π and π...π interactions. • Visualization of NCIs using molecular electrostatic potential. • Unraveling the energetic features of NCIs using QTAIM and NCIPlot methods. • In vitro urease inhibition evaluation revealing a 4-fold strong efficacy. • Binding mode analysis and computation of pharmacokinetic properties. Organic crystals hold a significant importance in pharmaceuticals, biological systems and functional materials. In the present study, a tricyclic aromatic structure, tetrahydrocarbazole (THC), incorporating a nitrile functionality was synthesized via the Fischer indolization of 4-hydroxycyclohexanone with 4-hydrazinobenzonitrile hydrochloride in 70% yield. The detailed description of noncovalent interactions of various types and strengths in the crystal structure of tetrahydrocarbazole-carbonitrile was investigated using a combination of experimental and theoretical methods. The supramolecular assembly of THC involved the extensive network of N H...O and O H...N hydrogen bonds, and weaker π...π and C H...π contacts. The nature of noncovalent interactions was visualized using molecular electrostatic potential whereas QTAIM and NCIPlot methods revealed the energetic features of π-stacking and H-bonding in the supramolecular assemblies of tetrahydrocarbazole-carbonitrile. In vitro evaluation of urease inhibitory potential of target compound revealed a 4-fold strong inhibition (IC 50 = 5.26 ± 0.10 µM) compared to standard drug (thiourea; IC 50 = 22.3 ± 1.06 µM). Finally, molecular docking analysis showed significant interactions of target compound with various active site amino acids of Jack bean urease. Combined QTAIM and NCIplot analyses of an H-bonded trimer (a) and an antiparallel self-assembled dimer (b) of 3 are described. [Display omitted] [ABSTRACT FROM AUTHOR]