Search

Background: The parent molecule in the skeleton of this chalcone is the benzyloxy phenyl, which is linked to the chlorophenylpropen at C-3. The hydrophobic phenyl groups are naturally resistant to oxidation and reduction. Antiviral, antimalarial, antibacterial, anti-inflammatory, anticancer, antioxidant, antitubercular, and anti-Alzheimer activities are among the many pharmacological properties of chalcone derivatives. As a result, chalcone-based compounds are investigated using molecular docking and molecular modelling calculations to determine their suitability for drug formulation. Aims: To synthesise (2E)-3-[3-(benzyloxy) phenyl]-1-(4’-chlorophenyl)-2-propen-1-one [BPClPO] and perform DFT and molecular docking analysis of the synthesized compound to better understand its medicinal properties. Objective: The characterization of BPClPO is investigated in this study using various approaches, including wavefunction analysis and spectral analysis, which are associated with quantum chemical calculations to investigate its medicinal properties. Methods: The Gaussian 09W programme was used to perform computational chemistry calculations. The BPClPO's molecular structure was optimised, and the vibrational frequencies, Natural Bond Orbital (NBO), Fukui function, electronic properties and Nuclear Magnetic Resonance (NMR) chemical shifts were calculated using the B3LYP/6-311G (d, p) as the basis set. The VMD user interface and Multiwfn (3.4.1) software were used to conduct topological analyses of the Electron Localization Function (ELF), Localized Orbital Locator (LOL) and Reduced Density Gradient (RDG). The binding sites of active cancer proteins were calculated using the auto dock and auto grid. Results: Theoretical reaction path investigation was done for BPClPO to detect reactions from the parent chemical to the synthesized compound. Theoretical bond lengths and bond angles are compared with XRD values. Theoretical values of vibrations caused by electron-rich and electrondeficient centres were investigated. The electronic spectra of λmax were examined under UV-Vis light and the electron absorbance spectrum was absorbance wavelength and oscillator strength compared to theoretical values. The electron-rich carbon atoms are de-shielded in NMR, resulting in stronger fields and chemical shifts. The Harmonic Oscillator Model of Aromaticity (HOMA)and the retain ability of aromaticity in the addition and removal of electrons are examined in the Nucleus Independent Chemical Shift (NICS) study. The stability of the compound was investigated using Thermo- Gravimetric analysis and Differential Scanning Calorimeter (TG/DSC) analysis. Four cancer proteins with the reactive site were studied in docking simulations. Conclusions: The NBO analysis determined the intramolecular charge transfer within the molecule of high stabilization transition from C34-C37 donor to C35-C39 acceptor of (22.31 Kcal/mol) (π→π*) due to phenyl transition belonging to Cl atom in the ring. In the solvent phase, UV-visible spectra reveal a prominent peak at 300 λmax, with an absorbance range of intensity of 0.6983. (a.u.). According to TG/DSC experiments, the molecule begins to break around 290-370°C, and total decomposition occurs at 300°C. The molecule was found to have a higher bioactivity than and was employed related more to medicinal properties mechanism(s) of action in drug docking investigations.

Anthracyclines are one of the most effective cancer treatments ever created, but these compounds are somewhat cardiotoxic to some patients, causing heart failure. The likelihood of such adverse effects restricts the overall prescribed dose of anthracyclines for patients. Based on the pathophysiology of anthracycline-induced cardiotoxicity, the cardiotoxicity plausibly originates from a reduction reaction of a single electron in its structure to form surplus reactive oxygen species (ROS) or two electrons reducing and converting into C-13 alcohol metabolites. While excess ROS is the probable cause for acute cardiotoxicity brought on by anthracyclines, it is not all characteristic of progressive cardiomyopathy. The formed secondary alcohol metabolites could also profoundly accelerate cardiotoxicity, which then develops into cardiomyopathy and eventually congestive heart failure. This review offers an overview of the molecular pathways of anthracycline-induced cardiotoxicity, emphasizing the roles of secondary alcohol metabolites of anthracyclines and/or their morbific role as ROS. The most effective ways to minimize or terminate anthracycline-induced cardiotoxicity are also covered.

Introduction: Seven new psoralen derivatives were synthesised by carbodiimide coupling to active carboxylic acid to amide formation in mild reaction conditions. Methods: The psoralen derivatives were produced through the condensation of seven different types of amine groups consisting of electron withdrawing groups and electron donating groups. Results: All the synthesised compounds were obtained with moderate to high yields. Structural characterization using ATR-FTIR, 1H NMR, 13C NMR, and HRMS has confirmed their structure. Moreover, in silico evaluation of the psoralen derivatives against the AChE enzyme was performed, and acetylcholinesterase inhibitory activity of psoralen derivatives was also conducted. Conclusion: Results from molecular docking show the potential of compound 12e as AChE inhibitors due to its highest binding energy value. It was further supported by the anti-acetylcholinesterase activity of compound 12e, which has 91.69% inhibition, comparable to galantamine (94.12%). Furthermore, 100 ns run molecular dynamics (MD) simulation was used to refine docking results.

The major enzyme responsible for the hydrolytic breakdown of the neurotransmitter acetylcholine (ACh) is acetylcholinesterase (AChE). Acetylcholinesterase inhibitors (AChEIs) are the most prescribed class of medications for the treatment of Alzheimer’s disease (AD) and dementia. The limitations of available therapy, like side effects, drug tolerance, and inefficacy in halting disease progression, drive the need for better, more efficacious, and safer drugs. In this study, a series of fourteen novel chalcone-coumarin derivatives (8a-n) were designed, synthesized and characterized by spectral techniques like FT-IR, NMR, and HR-MS. Subsequently, the synthesized compounds were tested for their ability to inhibit acetylcholinesterase (AChE) activity by Ellman’s method. All tested compounds showed AChE inhibition with IC50 value ranging from 0.201 ± 0.008 to 1.047 ± 0.043 μM. Hybrid 8d having chloro substitution on ring-B of the chalcone scaffold showed relatively better potency, with IC50 value of 0.201 ± 0.008 μM compared to other members of the series. The reference drug, galantamine, exhibited an IC50 at 1.142 ± 0.027 μM. Computational studies revealed that designed compounds bind to the peripheral anionic site (PAS), the catalytic active site (CAS), and the mid-gorge site of AChE. Putative binding modes, ligand-enzyme interactions, and stability of the best active compound are studied using molecular docking, followed by molecular dynamics (MD) simulations. The cytotoxicity of the synthesised derivatives was determined using the MTT test at three concentrations (100 g/mL, 500 g/mL, and 1 mg/mL). None of the chemicals had a significant effect on the body at the highest dose of 1 mg/mL. Communicated by Ramaswamy H. Sarma

Mucormycosis or "black fungus" has been currently observed in India, as a secondary infection in COVID-19 infected patients in the post-COVID-stage. Fungus is an uncommon opportunistic infection that affects people who have a weak immune system. In this study, 158 antifungal phytochemicals were screened using molecular docking against glucoamylase enzyme of Rhizopus oryzae to identify potential inhibitors. The docking scores of the selected phytochemicals were compared with Isomaltotriose as a positive control. Most of the compounds showed lower binding energy values than Isomaltotriose (-6.4 kcal/mol). Computational studies also revealed the strongest binding affinity of the screened phytochemicals was Dioscin (-9.4 kcal/mol). Furthermore, the binding interactions of the top ten potential phytochemicals were elucidated and further analyzed.

β-Carboline, a naturally occurring indole alkaloid, holds a momentous spot in the field of medicinal chemistry due to its myriad of pharmacological actions like anticancer, antiviral, antibacterial, antifungal, antileishmanial, antimalarial, neuropharmacological, anti-inflammatory and antithrombotic among others. β-Carbolines exhibit their pharmacological activity via diverse mechanisms. This review provides a recent update (2015-2020) on the anti-infective potential of natural and synthetic β-carboline analogs focusing on its antibacterial, antifungal, antiviral, antimalarial, antileishmanial and antitrypanosomal properties. In cases where enough details are available, a note on its mechanism of action is also added.

Reverse transcriptase and integrase are key enzymes that play a pivotal role in HIV-1 viral maturation and replication. Reverse transcriptase consists of two active sites: RNA-dependent DNA polymerase and RNase H. The catalytic domains of integrase and RNase H share striking similarity, comprising two aspartates and one glutamate residue, also known as the catalytic DDE triad, and a Mg2+ pair. The simultaneous inhibition of reverse transcriptase and integrase can be a rational drug discovery approach for combating the emerging drug resistance problem. In the present review, the dual inhibition of RNase H and integrase is systematically discussed, including rationality of design, journey of development, advancement and future perspective.

Coumarin and oxadiazole moieties ubiquitously occur in a wide range of natural products and are valued for their varied and beneficial pharmacological activities. Herein, this review focuses on various documented techniques used by researchers to synthesize an assortment of biologically active coumarin-oxadiazole scaffolds. Also, the common techniques discussed are used to establish the wide-range of biological activities of the synthesized coumarin and oxadiozole derivatives, including; antioxidant, anthelmintic, antimicrobial, anti-tuberculosis, analgesic, anti-inflammatory, cytotoxicity and anticonvulsant. Additionally, the current, well-established drugs synthesized using coumarin-oxadiazole scaffolds are typically dispensed in regular clinical practice are also highlighted in this review paper.

Psoralen or furocoumarin is a linear three ring heterocyclic compound. Psoralens are planar, tricyclic compounds, consisting of a furan ring fused to a coumarin moiety. Psoralen has been known for a wide spectrum of biological activities, spanning from cytotoxic, photosensitizing, insecticidal, antibacterial to antifungal effect. Thus, several structural changes were introduced to explore the role of specific positions with respect to the biological activity. Convenient approaches utilized for the synthesis of psoralen skeleton can be categorized into two parts: (i) the preparation of the tricyclic ring system from resorcinol, (ii) the exocyclic modification of the intact ring system. Furthermore, although psoralens have been used in diverse ways, we mainly focus in this work on their clinical utility for the treatment of psioraisis, vitiligo and skin-related disorder.

Inhibition performance of three newly synthesized 1,5-benzodiazepine derivatives with 4-methoxybenzoyl (methoxyBBD), 3-methylbenzoyl (methylBBD), and 2-chlorobenzoyl (chloroBBD) groups was investigated against mild steel corrosion in 1 M hydrochloric acid. The potentiodynamic polarization, electrochemical impedance spectroscopy, and adsorption isotherms were used for characterization of the corrosion processes. Surface morphology was studied by scanning electron microscope (SEM). Quantum chemical calculations were carried out to establish the active sites of the inhibitors. The results show that the inhibitors inhibit mild steel corrosion and their inhibition efficiencies (IE) increase with the increase in concentration. The methoxyBBD shows a higher inhibiting effect with IE of 89.13% at 10−3 M, followed by methylBBD. All three inhibitors act as mixed-type inhibitors with predominant control of cathodic reaction for chloroBBD and their adsorption obeys Langmuir isotherm. The SEM analysis confirms the inhibitors' adsorption on the mild steel surface. The active sites of the inhibitors were effectively established using the density functional theory method on the basis of natural atomic charge, highest occupied molecular orbital, and the lowest unoccupied molecular orbital frontier molecular orbitals. The experimental and quantum results prove the inhibition performance trend of the inhibitors as follows: methoxyBBD > methylBBD > chloroBBD.

Coronavirus disease-2019 (COVID-19), a global pandemic has currently infected more than 247 million people around the world. Nowadays, several receptors of COVID-19 have been reported, and few of them are explored for drug discovery. New mutant strains of COVID-19 are emerging since the first outbreak of disease and causing significant morbidity and mortality across the world. Although, few of drugs were approved for an emergency uses, however, promising drug with well proven clinical efficacy is yet to be discovered. Hence, researchers are continuously attempting for search of potential drug candidates targeting the well-established enzymatic targets of the virus. The present study is aiming to discover the antiviral compounds as potential inhibitors against the five targets in various stages of the SARS-CoV-2 life cycle, i.e., virus attachments (ACE2 and TMPRSS2), viral replication and transcription (Mpro, PLpro and RdRp), using the most reliable molecular docking and molecular dynamics method. The ADMET study was then carried out to determine the pharmacokinetics and toxicity of several compounds with the best docking results. To provide a more effective mechanism for demonstrating protein-ligand interactions, molecular docking data were subjected to a molecular dynamic (MD) simulation at 300K for 100 ns. In terms of structural stability, structure compactness, solvent accessible surface area, residue flexibility, and hydrogen bond interactions, the dynamic features of complexes have been compared.

Alzheimer is a deadly neurodegenerative disease that commonly attacks elderly people around the world. Therefore, this disease has drawn attention among the researchers to find new potent drugs to treat Alzheimer disease (AD) more efficiently. Coumarin containing scaffold is a potential AD agent. Coumarin hybrids are frequently used as a template to design novel therapeutic agent for the treatment of AD, which are designed based on using molecular docking. As a result of docking studies shown that coumarin cores can occupy PAS by making extensive hydrophobic interactions with the residues in that region (mainly Trp279, Tyr70, Tyr121, Asp72, Phe290, Trp84, Phe330). The present review compiles research literature on the recent design strategies of coumarin hybrids with anti-Alzheimer's activities and outlined docking studies.

Chalcones and their heterocyclic derivatives have gained considerable importance in recent years due to their wide range of pharmacological properties including anti-AIDS agents, anti-bacterial, anti-malarial, antiinflammatory, anti-leishmanial, anti-oxidant, anti-cancer, anti-tuberculosis anti-microbial activity. These important compounds are conventionally synthesized by Claisen-Schmidt condensation reaction in which aldehyde reacted with acetophenone in the presence of aqueous alkaline bases. Hence the importance of characterizing new derivatives using different techniques both spectroscopic and diffractometric to know their molecular and crystalline structure, but also techniques that allow to study their biological properties to know their possible applications. X-ray powder diffraction is the technique most widely used for the identification of crystalline materials and hence the importance of reporting powder patterns in the Powder Diffraction File database. Therefore, the objective of this investigation is to obtain and reported good quality X-ray powder diffraction data (d-spacing and relative intensity of observed hkl reflections) of the new hetererocyclic chalcone derivative; (E)-3-(5-bromo thiophen-2-yl)-1-(2,5-dichlorothiophen-3-yl)-2-propen-1-one. This new compound was synthesized by Claisen-Schmidt condensation method among a series of thiophene derivative chalcones as potential anti-cancer and anti-microbial agents. The powder pattern was indexed in the monoclinic space group P21/n with unit cell parameters a= 4.0323(7) Å, b= 13.551(3) Å, c= 23.511(5) Å, β= 94.27(1), Z = 4, V= 1281.1(3) Å3, and figures of merit M20= 18.2 and F30= 47.6 (0.0143, 44). All measured lines were indexed and are consistent with the monoclinic space group.

A greener processing route to replace the current environmentally-unfriendly esterification technique to produce biofuels such as pentyl valerate (PeVa) was explored. This study statistically optimized the covalent immobilization of Candida rugosa lipase (CRL) onto biomass-based nanocellulose-silica (NC-SiO2) reinforced polyethersulfone (PES) membrane to synthesize PeVa. Raman spectroscopy, field emission scanning electron microscopy, high-resolution transmission electron microscopy, and atomic force microscopy of NC-SiO2-PES/CRL proved that CRL was successfully conjugated to the membrane. The optimized Taguchi Design-assisted immobilization of CRL onto NC-SiO2-PES membrane (5% glutaraldehyde, 4 h of immobilization, 20 mg/mL CRL concentration, 40 °C and pH 5) gave 90% yield of PeVa in 3 h. The thermal stability of NC-SiO2-PES/CRL was ~ 30% greater over the free CRL, with reusability for up to 14 successive esterification cycles. In a nutshell, the greener NC-SiO2-PES membrane effectively hyperactivated and stabilized the CRL for the esterification production of PeVa. This research provides a promising approach for expanding the use of sustainably sourced NC and SiO2 nanoparticles, as fillers in a PES for improving CRL activity and durability for an extended catalytic process.

Remdesivir and hydroxychloroquine derivatives form two important classes of heterocyclic compounds. They are known for their anti- malarial biological activity. This research aims to analyze the physicochemical properties of remdesivir and hydroxychloroquine compounds by the computational approach. DFT, docking, and POM analyses also identify antiviral pharmacophore sites of both compounds. The antiviral activity of hydroxychloroquine compound's in the presence of zinc sulfate and azithromycin is evaluated through its capacity to coordinate transition metals (M = Cu, Ni, Zn, Co, Ru, Pt). The obtained bioinformatic results showed the potent antiviral/antibacterial activity of the prepared mixture (Hydroxychloroquine/Azithromycin/Zinc sulfate) for all the opportunistic Gram-positive, Gram- negative in the presence of coronavirus compared with the complexes Polypyridine- Ruthenium-di-aquo. The postulated zinc(II) complex of hydroxychloroquine derivatives are indeed an effective antibacterial and antiviral agent against coronavirus and should be extended to other pathogens. Density-Functional Theory (DFT) is used to calculate the optimized structure of the remdesivir and hydroxychloroquine. The molecular electrostatic potential and frontier molecular orbitals of the title compound were further investigated using DFT, revealing some physicochemical properties of the remdesivir and hydroxychloroquine.

Graphical abstract, COVID-19 caused by the novel SARS-CoV-2 has been declared a pandemic by the WHO is causing havoc across the entire world. As of May end, about 6 million people have been affected, and 367 166 have died from COVID-19. Recent studies suggest that the SARS-CoV-2 genome shares about 80% similarity with the SARS-CoV-1 while their protein RNA dependent RNA polymerase (RdRp) shares 96% sequence similarity. Remdesivir, an RdRp inhibitor, exhibited potent activity against SARS-CoV-2 in vitro. 3-Chymotrypsin like protease (also known as Mpro) and papain-like protease, have emerged as the potential therapeutic targets for drug discovery against coronaviruses owing to their crucial role in viral entry and host-cell invasion. Crystal structures of therapeutically important SARS-CoV-2 target proteins, namely, RdRp, Mpro, endoribonuclease Nsp15/NendoU and receptor binding domain of CoV-2 spike protein has been resolved, which have facilitated the structure-based design and discovery of new inhibitors. Furthermore, studies have indicated that the spike proteins of SARS-CoV-2 use the Angiotensin Converting Enzyme-2 (ACE-2) receptor for its attachment similar to SARS-CoV-1, which is followed by priming of spike protein by Transmembrane protease serine 2 (TMPRSS2) which can be targeted by a proven inhibitor of TMPRSS2, camostat. The current treatment strategy includes repurposing of existing drugs that were found to be effective against other RNA viruses like SARS, MERS, and Ebola. This review presents a critical analysis of druggable targets of SARS CoV-2, new drug discovery, development, and treatment opportunities for COVID-19.

To overcome the drawbacks and high costs of the synthetic route to produce pentyl valerate (PeVa), i.e., a fuel additive, the biotechnological route of utilizing Rhizomucor miehei lipase conjugated to magnetite carrier support (RML-CS/CH/MNPs) is proposed. The magnetized RML-CS/CH/MNPs were developed for enabling high yield production of PeVa at relatively short reaction time $$(

Co-crystallization is the supramolecular combination of two or more different chemical entities in a crystalline lattice through non-covalent interactions. In particular, the preparation of pharmaceutical co-crystals offers a means to modify the physicochemical properties of crystals without altering the chemical properties of a pharmaceutical molecule, improving several physical properties of the pure drug such as solubility, bioavailability, thermal stability, etc. This work shows a good example of synthesis and characterization of a cocrystal which can contribute to the pharmaceutical industry. In this study, single-crystal X-ray diffraction was used to characterize structurally the molecular complex formed between two pharmaceutical conformers; 2-aminopyridine and malonic acid. The title compound has been synthesized by grinding in an agate mortar. Its structure was characterized by X-ray diffraction. This compound crystallize in the monoclinic system with space group P21/n, Z = 4, and unit cell parameters a = 7.718(1) Å, b = 17.518(2) Å, c = 13.726(2) Å, β = 94.270(8)°, V = 1850.6(4) Å3. The salt, C3H3O4-·C5H7N2+, is an ionic ensemble assisted by hydrogen bonds established between malonate anions and 2-aminopyridinium cations. The two components thus construct a supramolecular assembly with a three-dimensional hydrogen bonded framework. Hirshfeld surface analysis was used for visually analyzing intermolecular interactions in the crystal structure.

The title compound 5-(5‑bromo‑2-thienyl)-1-(phenyl)-3-phenyl-2-pyrazoline has been synthesized and the structure was characterized using 1H NMR, 13C NMR, IR techniques and finally the structure was confirmed by X-ray diffraction studies. The IR spectrum of 5-(5‑bromo‑2-thienyl)-1-(phenyl)-3-phenyl-2-pyrazoline showed that absorptions in at 3064 cm−1 for C-H sp2, 2907 cm−1 for C-H sp3, 1561 and 1591 for C = C aromatic bond stretchings. The 1H and 13C NMR spectra of revealed the existence of all protons and carbons for the structure. The X-ray crystal structure studies revealed that pyrazoline ring in the structure is in an envelope conformation. The structure possesses a chiral centre at C5 with R conformation. The thiophene ring in the structure is affected by π conjugation.

In this study, we investigate the structural and spectroscopic properties of the thienyl chalcone derivative 3-(5-Bromo-2-thienyl)-1-(4-nitrophenyl)-prop-2-en-1-one, C13H8BrNO3S, using nuclear magnetic resonance (1H and 13C NMR), UV–vis and Fourier transform infrared spectroscopy (FTIR) and Raman spectroscopy at room conditions combined with density functional theory (DFT) and time-dependent DFT (TD-DFT) augmented with B3LYP/6-311G(d,p) and CAM-B3LYP/6-311G(d,p) basis sets, yielding valuable information on the molecular conformational preferences, vibrational assignments, optical properties and electronic transitions. The vibrational mode assignments of the most stable conformer of C13H8BrNO3S are discussed based on potential energy distribution (PED) analysis and establishing a comparison with a similar chemical structure. The temperature dependence on the Raman spectra of the C13H8BrNO3S shows a reversible phase transition in the range 443–443 K pointed out by the discontinuity in the dω/dT of bands in the external and internal modes region. The UV–vis spectrum of the C13H8BrNO3S indicates a semiconductor behavior with an optical band gap of 2.6 eV, corresponding to the predicted value of 3.42 eV assigned as the electronic transition from the highest occupied molecular orbital (HOMO) to the lowest unoccupied molecular orbital (LUMO). TD-DFT calculations reveal that the electron donor and acceptor group substitution on the 1-phenyl-3-(thiophen-2-yl)prop-2-en-1-one affects its absorption and nonlinear activity.

The crystal structure of the new chalcone derivative (E)-3-(5-bromothiophen-2-yl)-1-(2,5-dichlorothiophen- 3-yl)-2-propen-1-one is synthesized and structurally characterized by spectroscopic IR, NMR, and HRMS techniques. Its crystal and molecular structure is determined from the single crystal X-ray diffractionstudy. This compound crystallizes in the monoclinic system and space group P21/n (N 19). The crystal packing is governed by C—H...O non-conventional hydrogen bond-type intermolecular interactions, forming extended zigzag chains related by 21 screw axes running along the [010] direction, with graph-set C(8). These hydrogen bonds contribute to the stabilization of the crystal structure that packs with an efficiency of 71.4%.

The chemical-catalyzed transesterification process to produce biofuels i.e. pentyl valerate (PeVa) is environmentally unfriendly, energy-intensive with tedious downstream treatment. The present work reports the use of Rhizomucor miehei lipase (RML) crosslinked onto magnetic chitosan/chitin nanoparticles (RML-CS/CH/MNPs). The approach used to immobilize RML onto the CS/CH/MNPs yielded RML-CS/CH/MNPs with an immobilized protein loading and specific activity of 7.6 mg/g and 5.0 U·g−1, respectively. This was confirmed by assessing data of field emission scanning electron microscopy, X-ray diffraction, thermal gravimetric analysis and Fourier transform infrared spectroscopy. A three-level-four-factor Box-Behnken design (incubation time, temperature, substrate molar ratio, and enzyme loading) was used to optimize the RML-CS/CH/MNP-catalyzed esterification synthesis of PeVa. Under optimum condition, the maximum yield of PeVa (97.8%) can be achieved in 5 h at 50 °C using molar ratio valeric acid:pentanol (1:2) and an enzyme load of 2 mg/mL. Consequently, operational stability experiments showed that the protocol adopted to prepare the CS/CH/MNP nanoparticles had increased the durability of RML. The RML-CS/CH/MNP could catalyze up to eight successive esterification cycles to produce PeVa. The study also demonstrated the functionality of CS/CH/MNP nanoparticles as an eco-friendly support matrix for improving enzymatic activity and operational stability of RML to produce PeVa.

The 3-(5-Bromo-2-thienyl)-1-(4-fluorophenyl)-3-acetyl-2-pyrazoline (2) (BTFA) was synthesized from condensation of thiophenechalcone (1) and hydrazine hydrate. The compound was characterized by FT-IR, 1H and 13C NMR. Crystal structure of this compound was determined using X-ray diffraction technique. The data of the geometry is compared with the optimized structure of the compound obtained using B3LYP functional with 6–311++G (d,p) basis set. The fundamental modes of vibrations are assigned using VEDA software with the PED assignments, and compared with data obtained from theoretical methods. The deviations are widely discussed and analyzed. The intermolecular interaction of the crystal structure was analyzed using Hirshfeld and fingerprint analysis. The chemical shift of the NMR for 13C and 1H are observed and computational data are computed using Gauge independent atomic orbital (GIAO) using B3LYP/6-311++G (d,p). The electronic and optical properties like absorption of wavelengths, excitation energy, dipole moment and frontier molecular orbital energies are computed with TD-SCF method using the above theoretical method. The antiviral nature of the molecule is also analyzed and the compound is docked in non-small cell lung cancer and human collapsin response mediator protein-1study exhibits its activity.

The contribution of chitosan/nanocellulose (CS-NC) to the enzymatic activity of Candida rugosa lipase covalently bound on the surface of CS-NC (CRL/CS-NC) was investigated. Cellulosic material from oil palm frond leaves (OPFL) were bleached, alkaline treated and acid hydrolyzed to obtain the purified NC and used as nano-fillers in CS. XRD, Raman spectroscopy and optical fluorescence microscopic analyses revealed existence of strong hydrogen bonds between CS and the NC nanofillers. The CRLs were successfully conjugated to the surface of the CS-NC supports via imine bonds that occurred through a Schiff's based mechanism. Process parameters for the immobilization of CRL were assessed for factors temperature, concentration of glutaraldehyde and pH, to afford the highest enzyme activity to achieve maximum conversion of butyl butyrate within 3h of incubation. Conversion as high as 88% was reached under an optimized condition of 25°C, 0.3% glutaraldehyde concentration and buffer at pH7. Thermal stability of CRL/CS-NCs was 1.5-fold greater than that of free CRL, with biocatalysts reusability for up to 8 successive esterification cycles. This research provides a promising approach for expanding the use of NC from OPFL for enhancing enzyme activity in favour of an alternative eco-friendly means to synthesize butyl butyrate.

The structural, optical, thermal and vibrational properties of thienyl chalcone derivative 1-(4-Nitrophenyl)-3-(2-thienyl)prop-2-en-1-one, C13H9NO3S were investigated combining nuclear magnetic resonance (1H and 13C NMR), X-ray diffraction (XRD), Fourier transform infrared (FTIR), UV–vis spectroscopy at room temperature assisted by density functional theory (DFT) calculations and Raman scattering at the temperature range 303–463 K. The electronic properties, including excitation energies, oscillator strengths, HOMO and LUMO energies were calculated by time-dependent DFT (TD-DFT) to complement the experimental findings. The B3LYP/6-311G (d,p) (B3LYP/cc-pVTZ) calculations led to the identification of ‘two minima on the molecules’ potential energy surfaces. From these calculations, it was predicted that the most stable conformer for C13H9NO3S in the gas phase is founded at 0 K relationship to dihedral angle C8 C9 C10 S1, in agreement with XRD results. The molecular plot showed that the electrical charge mobility in the molecule occurs from thiophene to benzene ring. The optical band gap energy calculated from the difference between HOMO and LUMO orbitals was founded to be ∼3.87 (3.82) eV, in close agreement with the experimental value of 2.94 eV. The comparison between experimental and theoretical vibrational spectra gives a precise knowledge of the fundamental vibrational modes and leads to a better interpretation of the experimental Raman and infrared spectra. As temperature increases from room temperature to 443 K, it was observed the current phonon anharmonicity effects associated to changes in the Raman line intensities, line-widths and red-shift, in special in the external modes region, whereas the internal modes region remains almost unchanged due its strong chemical bonds. Furthermore, C13H9NO3S goes to phase transition in the temperature range 453–463 K. This thermal phenomenon was attributed to the disappearance of the lattice (∼10-200 cm−1) and molecular (∼300-4000 cm−1) modes in the Raman spectra. Finally, the vibrational mode assignment given in terms of potential energy distribution (PED) analysis leads to a more comprehensive interpretation of the vibrational spectra and origin of instability the investigated material.

(2E)-3-[3-(benzyloxy)phenyl]-l-phenyl-2-propen-l-one, on its various biological application, its 3-Benzyloxychalcone derivatives were synthesized using Claisen-Schmidt condensation techniques. The target molecule was simulated with the transient coordinate analysis embedded in the quantum mechanical methods and reaction graph was plotted. The most attractive site where the reaction takes has been identified. The molecule was optimized to the minimum state. The deviations of bond length, bond angle in comparison with the XRD data were discussed. And wavenumbers of the molecule were analysed and corresponding vibrational modes were assigned. The charge of the global molecule and local atoms were discussed with Mulliken and Natural charges and Fukui functions, respectively.The chemical shift of the 13C and proton were analysed in NMR supported by GIAO method embedded in the Gaussian 09W software. The UV analysis were made with the experimental and λmax was identified. Various reactive nature of the compounds was discussed with the reactive help calculations of the reactive descriptors. HOMA studies confirmed the aromaticity, cyclicity, degrees of cycle unsaturation and cycle condensation in poly cyclic systems. The molecule was also analysed its stability and disintegration with respect the temperature applying TG/DSC analysis. The molecule was docked with three cancer protein–Breast (Protein id 3HB5), prostate (Protein : 6XXO) and lung cancer (protein: 6CDX).

A series of around eight novel chalcone based coumarin derivatives (23a-h) was designed, subjected to in-silico ADMET prediction, synthesized, characterized by IR, NMR, Mass analytical techniques and evaluated as acetylcholinesterase (AChE) inhibitor for the treatment of Alzheimer's disease (AD). The results of predicted ADMET study demonstrated the drug-likeness properties of the titled compounds with developmental challenges in lipophilicity and solubility parameters. The in vitro assessment of the synthesized compounds revealed that all of them showed significant activity (IC

The hydantoin and thiohydantoin heterocycles are present in a wide range of biologically active compounds including therapeutic drugs for the treatment of seizures and anti-tumor compounds. Thiohydantoins, have also been used as anti-convulsant agents and are present in fungicides, herbicides and natural products. However, the principal current interest comes from the application of thiohydantoins for the treatment of prostate cancers. Structural characterization of hydantoin and thiohydantoin are important to comprehend their effect mechanisms because of their considerable biological effects. In this work a thiohydantoin derivative, 1-acetyl-5-(2-methylpropyl)-2-thioxo-imidazolidin-4-one (I), has been obtained by the reaction of 2-amino-4-methylpentanoic acid with KSCN in acetic anhydride-acetic acid mixture. The heterocyclic compound was characterized by FTIR, NMR, powder and single-crystal X-ray diffraction analysis. This compound crystallizes in the triclinic system, space group P-1 (Nº2), Z=4, with two independent molecules in the unit asymmetric. The thiohydantoin (I) forms one-dimensional hydrogen bonded chains, via a single hydrogen bond between the carbonyl oxygens and the amine ring N3 position, that run along [100] direction, with graphset motif C(6). The nature of intermolecular interactions has been analyzed through Hirshfeld surfaces and 2D fingerprint plots.

Multi-component crystals have been studied during recent years from the applications points of view. Particularly are useful in the case of pharmaceutical co-crystals due they play a significant role in the development of new drugs. These materials are considered good alternatives to existing pharmaceutical formulations, as they may help to improve pharmacological properties such assolubility, stability and bioavailability. Single-crystal X-ray diffraction was used to examine the nature of non-covalent interactions in the multi-component crystal (RS)-nipecotic: oxalic acid: water (1:1:1).All three entities are linked by intermolecular interactions. The crystals are orthorhombic, space group Pbca, with a = 11.184(4) A, b = 11.895(4) A, c = 16.781(6) A, V = 2232.4(1) A3, Z = 8. In this structure, an ionic ensemble assisted by hydrogen bonds, the molecules are connected by O-H.........O and N-H.........O hydrogen bonds, forming linearsemi-oxalate-semi-oxalate chains with intercalated R and S nipecotic molecules. The combination of these intermolecular interactions leads to the formation of a molecular assembly which can be described as a two-dimensional bilayer-like arrangement.

Heterocyclic chalcones containing thiophene moiety were synthesized and their chemical structures determined via IR, MS, 1H NMR and 13C NMR spectroscopy. Crystal structure of the compounds was determined using single crystal X-ray diffraction.The chalcones were also screened for in-vitro antifungal activity against two fungal strains; Candida albicans (MTCC 3958) and Aspergillus niger (MTCC 9933)which gave good results.

The title compound has been synthesized by grinding in an agate mortar. Its structure was characterized by TGA-DSC studies and single-crystal X-ray diffraction. This compound crystallize in the monoclinic system with space group C2/c, Z = 4, and unit cell parameters a = 16.109(2) Å, b = 5.748(7) Å, c = 20.580(3) Å, β = 107.36(1)°. The salt, C2HO4-.C5H7N+.0.5 H2O, is an ionic ensemble assisted by hydrogen bonds established between 4-aminopyridinium cations, oxalate anions and water molecules. The three components thus construct a supramolecular assembly with a three-dimensional hydrogen bonded framework.

The title compound (E)-3-(3-methylthiophen-2-yl)-1-(pyrazin-2-yl)prop-2-en-1-one was synthesized and the product obtained was characterized by spectroscopic techniques and finally the structure was confirmed by X-ray diffraction technique. The compound crystallizes in the monoclinic crystal system with the space group P21/c with the unsaturated keto group in a -syn-iperiplanar conformation with respect to the olefinic double bond. Hirshfeld surface analysis for visually analyzing intermolecular interactions in crystal structures employing molecular surface contours and 2D fingerprint plots have been used to examine molecular shapes.

The compound (E)-1-(2,5-dichlorothiophen-3-yl)-3-(thiophen-2-yl)-2-propen-1-one (DClTP) was synthesized and analyzed using FT-IR, FT-Raman and 1H and13C NMR spectroscopic tools. The Gaussian computations were carried out by DFT method using B3LYP functional and 6–311G(d,p) as basis sets. The 13CNMR and 1H NMR were calculated by using the Gauge Independent Atomic Orbital (GIAO) method. AIM topology analysis was done on the molecule. NBO analysis was used to study the donor – acceptor interaction in the molecule. Chemical reactive site of the molecule was analyzed in MEP profile. The significance of Mulliken charge in the molecule and corresponding charge in Fukui function were also discussed. The different density of states was also computed by the same method. Various thermodynamic parameters were also discussed at various temperatures. Molecular docking was carried out using Autodock programming package for DClTP compound which exhibits the inhibitor human chorionic gonadotropin protein.

A series of heterocyclic chalcone derivatives (4a–h) were synthesized and characterized by IR, 1H and 13C NMR as well as MS. All the synthesized compounds were evaluated for their antifungal activity on Candida albicans and Aspergillus niger. The assay revealed that compounds 3d and 4f showed significant activity against both tested fungal strains. POM analyses showed that the compounds are highly lipophyllic but present a potential bioactivity. Moreover, they have no NH–O or N–HO intramoleculcular interaction which is a crucial parameter controlling solubility of compounds possessing these encouraging pharmaceutical properties. This series gives us an important lesson in drug design: We should take the balance of hydrosolubility/lipophilicity into consideration. POM analyses were in agreement with the idea of coexistence of two combined antifungal N,O and O,S-pharmacophore sites for series 4a–h. On the other hand, two coexistents and identical N,Cl-pharmacophore sites have been identified for Fluconazole.