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In this study, organo-funtionalization of sodium-alginate has been carried out using phenylsemicarbazide as modifier to graft N, O-donor atoms containing functional groups (amino-carbamate moieties) to offer novel support for TiO2 immobilization. Hybrid composite made of aminocarbamated alginate, carboxymethyl chitosan (CMC) and titanium oxide TiO2 (MCA-TiO2) was prepared for the promising adsorptive remediation of Ni(II). FT-IR, SEM-EDX were employed to characterize MCA-TiO2. The optimization of TiO2 to modified alginate mass ratio was carried out and hydrogel beads with TiO2/MCA mass ratio of 10.0% (2MCA-TiO2) revealed highest sorption efficiency. The produced sorbents were adapted in the form of hydrogel beads for operation. Organic functionalization based on aminocarbamate ( O CO NHNH2) moieties on linear chains of alginate embedded additional chelating functional sites which enhanced sorption and selectivity. Batch mode experiments were conducted for optimization of pH and sorbent dose. Equilibrium sorption, kinetic and thermodynamic studies were performed to pattern the nature of sorption. Kinetic data was found in close agreement with pseudo-second order rate expression (PSORE). Isothermal equilibrium sorption data was well fitted with Langmuir adsorption model. Maximum sorption capacity was evaluated as 229 mg/g at 298 K and pH = 6.0.

Poly(styrene-N-isopropylmethacrylamide-methacrylic acid) core-shell [P(SNM)CS] microgel particles were synthesized by seed mediated emulsion polymerization method. Silver nanoparticles were loaded into shell of P(SNM)CS microgels by in situ reduction of Ag+ ions. Synthesized core-shell microgels and hybrid core-shell microgels were characterized by using Fourier transformed infrared spectroscopy (FTIR), Transmission electron microscopy (TEM), UV-Visible spectroscopy and Dynamic light scattering (DLS). Stability of Ag nanoparticles within P(SNM)CS system was also investigated over the time using UV-Visible spectroscopy. Catalytic properties of silver nanoparticles loaded microgel system [Ag-P(SNM)CS] were studied by reducing Eosin Y and Methylene blue with NaBH4 in water. The values of observed rate constant (kobs) were determined under different reaction conditions. The hybrid system was capable to degrade both dyes and may be used for degradation of several other toxic chemicals efficiently.

Tea is a very important source of the terepenoid [Formula: see text]-ionone, which is much appreciated as a medicinal beverage. Schiff bases are a very important class of organic compounds usually formed by the condensation of carbonyl compounds with amines. [Formula: see text]-ionone is a carbonyl terpenoid obtained from Schiff bases on condensation with nucleobases like adenine and cytosine and the amino acid [Formula: see text]-leucine. We synthesized these three Schiff bases and characterized them using UV, FTIR, and H1 and C13-NMR spectra. The molecules were optimized using B3LYP/6-311+G(2d,p) level followed by the simulation of FT-IR spectra, of which the simulated and experimental spectra showed complete agreement. The UV spectra were simulated using TD-DFT, and the electronic excitations were carefully analyzed. Natural bond orbitals provided an analysis of the stability of the compound, which is supplemented by the data from frontier molecular orbital analysis. Detailed wavefunction analysis is reported which predicts the active centers, reactivity profile, and the extent of non-covalent interactions. PASS indicated that compounds show antieczemic properties and antiarthritic properties, which is confirmed with the help of molecular docking results.

Eight new oxadiazole derivatives were designed then geometries for ground state were optimized through Density Functional Theory (DFT) at B3LYP/6-31G** level. Single electron transfer mechanism has been studied to understand the antioxidant ability of the oxadiazole derivatives. Then molecular electrostatic potential and quantitative structure–activity relationship (QSAR) was probed. Additionally, we shed light on different molecular descriptors, e.g., electrophilicity(ω), electronegativity(χ), electrophilicity indices(ωi), hardness(η), softness(S) and chemical potential(μ).The smaller value of ionization potential for 5a is showing that it might be efficient antioxidant candidate. The electrophilic reactive sites in 2a, 3a, 4a, 5a and 7a derivatives might be a good choice for reactivity that would be advantageous to improve the biological activity. The polar surface area of 3a, 4a and 5a derivatives was found

Herbal medicine is a significant component of traditional medicine and has been a part of the treatment of many diseases. Asian people are using herbal medicines for decades. Still, the therapeutic efficacy and pharmaceutical application of herbal extracts encounter difficulties associated with many factors, such as poor bioavailability, low solubility, permeability and lack of targeting potential. Hydrogels are a hydrophilic polymeric network and able to permeate a significant volume of fluids. Hydrogels are biologically compatible and can allow for the sustained release of drugs. These have thus attracted the attention of extensive pharmaceutical formulation studies. The present article first provides a general overview of the hydrogel as a professional nanocarrier. Secondly, the relationship between hydrogel properties and carrier efficiency deliberation has been discussed. In the end, the focus is on the latest technological progress over hydrogel-based materials as herbal medicine carriers. The potential application of hydrogel systems as a carrier for herbal bioactive delivery has shown remarkable promise. This study would be helpful for researchers in the relevant field to understand the most recent advancements in the production of hydrogel-based elements as a vehicle for the delivery of herbal drugs.

Various optoelectronic properties of 10-(1,3-Dithiol-2-ylidene)anthracene based organic light harvesters were probe at solid state bulk surface. Effect of diverse conjugated π-donor-acceptor bridge...

A new Schiff base was prepared by the condensation between the sulfa drug sulfadiazine and 5-nitrovanilline to form 4-((4-hydroxy-3-methoxy-5-nitrobenzylidene) amino)-N-(pyrimidin-2-yl) benzene sul...

Azole derived products acquired significant consideration in everyday life based on their improved biological potential to the semiconducting substances. The research focused in-depth within pyrazol, and oxazole compounds 1–4 concerning charge transport, structural, optical as well as electronic properties. The density functional theory (DFT) along with time-dependent DFT were used for the optimization of their ground state geometries and excitation energies. We also investigated the molecule’s electron coupling constants (|V RP|) as well as electron injection (ΔG inject) values. For better understanding, charge transport and electronic characteristics were performed through quantum chemical computations. The |V RP| and ΔG inject values of pyrazole, as well as oxazole molecules, exhibited that these compounds could be competent for dye-sensitized solar cell applications. The pyrazole higher diagonal band gap enlightening these might have enhanced fill factor (FF) along with short-circuit current density (J sc ). We have also explored the electron injection, energy level offset, dissociation of excitons, and band alignment of studied compounds to shed light on the functionality of these compounds for photovoltaic and semiconductor device applications.

An imbalance between reactive oxygen species (ROS) and their elimination by antioxidants damages the cell and infect whole organism. The biological defence system against oxidative stress injury is Kelch-like ECH associated protein 1 (Keap1)-nuclear factor erythroid 2-related factor 2 (Nrf2)-antioxidant response elements (ARE) pathways. Antioxidants activate the Nrf2-ARE-Keap1 pathway and suppress the oxidative stress. Flavonoids are well known medicinal compounds inheriting antioxidant efficacy and wide spectrum of pharmacological activities. The study is aimed to synthesise, characterize and evaluate pharmacological activities of synthesized chloro-derivatives of flavonoids. Chloro-derivatives of flavonoids were synthesized and characterized by IR, 1H NMR and 13C NMR. Antioxidant potential of each synthesized compound was evaluated and then subjected to molecular docking with Keap1 (PDB ID: 2FLU) for the activation of Nrf2 and computational studies were performed by using DFT approach. Among the synthesized compounds compound 1a exhibited lower IC50 value. While docking and computational studies infer that compound 3c is a good Nrf2 activator and radical scavenger with highest docking score and lower energy gaps and IP values compared to references. Hence, it might be considered for further molecular studies for the treatment of inflammatory diseases through Nrf2-ARE-Keap1 pathway. Communicated by Ramaswamy H. Sarma. HighlightsChloro-substituted hydroxychalcones, hydroxyflavanones and hydroxyflavindogenides were synthesized.Antioxidant potential was accessed, compound 1a exhibited good antioxidant potential.In silico study was performed with Keap1, compound 3c have shown highest docking score with Keap1.DFT approach was used to explore the structure activity relationship. Chloro-substituted hydroxychalcones, hydroxyflavanones and hydroxyflavindogenides were synthesized. Antioxidant potential was accessed, compound 1a exhibited good antioxidant potential. In silico study was performed with Keap1, compound 3c have shown highest docking score with Keap1. DFT approach was used to explore the structure activity relationship.

The emergence of Corona Virus Disease 19 (Covid-19) required a new method to control its spread. During this time, controlling COVID-19 was carried out by implementation of a sterilization chamber using a liquid-based disinfectant. However, the use of liquid-based disinfectants has been evaluated to be less effective because it allows disrupting the respiratory tract. Therefore, this work presents a negative pressure sterilization chamber using Ozone and UV-C lamp. Ozone has been recommended by the Indonesian Institute of Sciences (LIPI) as a substitute for liquid-based disinfectants. In addition, to maximize performance, the chambers are added with UV-C lamps. The negative pressure sterilization chamber with Ozone and ultraviolet lamps was successfully created with the main parts of the cubicle chamber, an Ozone generator, at least one ultraviolet lamp, exhaust fan, switch, and a timer. The negative pressure sterilization chamber with Ozone and ultraviolet lamps according to this work, where the Ozone supply from the Ozone generator is made automatically to the door opening and closing. The duration of the Ozone supply was regulated by a timer. Then, the ultraviolet lamp can be activated together with Ozone or independently. With the implementation of this sterilization chamber, the spread of the Covid-19 virus is expected to be suppressed in a safer way than using liquid-based disinfectants.

This manuscript aims to look at the structure and the other physical and chemical properties of solriamfetol, which is used to treat excessive sleepiness, using electronic structure methods. Densit...

In this study, seven derivatives of salicylaldehyde thiosemicarbazones (1-7) were synthesized by refluxing substituted thiosemicarbazide and salicylaldehyde in an ethanol solvent. Different spectral techniques (UV-vis, IR, and NMR) were used to analyze the prepared compounds (1-7). Accompanied by the experimental study, quantum chemical studies were also carried out at the M06/6-311G(d,p) level. A comparative analysis of the UV-visible spectra and vibrational frequencies between computational and experimental findings was also performed. These comparative data disclosed that both studies were observed to be in excellent agreement. Furthermore, natural bond orbital investigations revealed that nonbonding transitions were significant for the stability of prepared molecules. In addition, frontier molecular orbital (FMO) findings described that a promising charge transfer phenomenon was found in 1-7. The energies of FMOs were further used to determine global reactivity parameters (GRPs). These GRP factors revealed that all synthesized compounds (1-7) contain a greater hardness value (η = 2.1 eV) and a lower softness value (σ = 0.24 eV), which indicated that these compounds were less reactive and more stable. Nonlinear optical (NLO) evaluation displayed that compound 5 consisted of greater values of linear polarizability ⟨α⟩ and third-order polarizability ⟨γ⟩ of 324.93 and 1.69 × 105 a.u., respectively, while compound 3 exhibited a larger value of second-order polarizability (βtotal) of 508.41 a.u. The NLO behavior of these prepared compounds may be significant for the hi-tech NLO applications.

Poly(N-isopropylacrylamide-acrylamide-methacrylic acid) [p(NAM)] colloidal particles were synthesized and stabilized in aqueous medium. Ag nanoparticles were fabricated inside the p(NAM) system by in-situ reduction of Ag+ ions with NaBH4 to obtain Ag-p(NAM) organic–inorganic hybrid with fascinating catalytic properties. Various characterization techniques including XRD, FTIR, DLS, TEM and UV–visible spectroscopy were used to confirm the fabrication of p(NAM) and Ag-p(NAM) in aqueous medium. Loading of silver nanoparticles into the p(NAM) does not affect responsive properties of the colloidal system. Ag-p(NAM) system was used as catalyst for reduction of toxic dyes including methyl orange (MO) and Congo red (CR) from aqueous medium. Ag-p(NAM) catalyzed reduction of dyes was carried out under different reaction conditions to explore the catalytic process of degradation. The Ag-p(NAM) catalytic system is recyclable and reusable with almost same catalytic activity up to four cycles.

Current study was designed for developing the novel nano-biocatalyst (Lipase-PDA-TiO2 NPs) for enzymatic transesterification of Jatropha curcas seed oil (JCSO). The TiO2 NPs were prepared by the hydrothermal method and were afterward modified by the polydopamine (PDA) polymer. The synthesized nanomaterial was characterized by SEM, FTIR, XRD and energy dispersive X-ray spectroscopy. Lipase activity assay was used to check the stability of immobilized enzyme under varying conditions of pH and temperature. Transesterification of JCSO using Lipase-PDA-TiO2 NPs catalyst was optimized by response surface methodology (RSM). Optimum biodiesel yield (92%) was achieved by carrying out the transesterification process for 30 h at 37 °C temperature with 10% nano-biocatalyst concentration, 6:1 methanol:oil ratio and 0.5% water content. On the basis of model significance, R2 value, lack of fit test and predicted vs. actual values, quadratic model was selected as the best fitted model. The FTIR technique was utilized to monitor the transesterification process. The comparison of the physiochemical characteristics of the synthesized biodiesel with the international standard for bio-fuel affirms that the transesterification of JCSO in the presence of the nano-biocatalyst provides an effective alternative for the production of biodiesel.

The purpose of present work is to fabricate rhodium nanoparticles in Poly(N-isopropylmethacrylamide-acrylic acid) [p(NMAA)] microgel system. Synthesized polymer [p(NMAA)] microgels and rhodium nanoparticles loaded [Rh-p(NMAA)] microgels were analyzed by FTIR (Fourier Transform Infra-red) spectroscopy, XRD (X-ray Diffraction) analysis and UV/Vis (Ultraviolet–Visible) spectroscopy. Catalytic reductive conversion of P-nitrophenol (P-Nph) into P-aminophenol (P-Aph) via Rh-p(NMAA) was used to evaluate the catalytic activity of the hybrid microgel [Rh-p(NMAA)]. Kinetic study of catalytic reductive conversion of P-Nph was explored by considering various reaction parameters. It was found that the value of first order observed rate constant (k obs) was varied from 0.019 to 0.206 min−1 with change in concentration of sodium borohydride (SBH) from 3 to 14 mM at given temperature. However, further increment in concentration of SBH from 14 to 17 mM, reduced the value of k obs from 0.206 to 0.156 min−1. The similar dependence of k obs on concentration of P-Nph was observed at specific concentration of SBH and Rh-p(NMAA) at constant temperature. Kinetic study reveals that conversion of P-Nph to P-Aph takes place on the surface of rhodium nanoparticles (RhNPs) by adopting different reactions intermediates and obeys the Langmuir-Hinshelwood mechanism. Reduction efficiency of recycled Rh-p(NMAA) catalytic system was also measured and no significant reduction in the percentage catalytic activity was obtained up to four cycles for P-Nph conversion into P-Aph.

Meteloxetin (1), a new phenolic amino-oxetane, and eight known new source phenols (2–9) have been bioassay-directed isolated from methanolic extract of Datura metel Linn. Their structures were elucidated through modern spectroscopic data. The plant extract showed the significant inhibition potential against acetylcholinesterase (AChE) and butyrylcholinesterase (BChE), and its dichloromethane (DCM) fraction exhibited the remarkable inhibition potentials against AChE with IC50 (inhibition concentration) value 1.32 ± 0.02 µg/ml and BChE with IC50 value 1.13 ± 0.01 µg/ml, when compared with the standard drug eserine (AChE, IC50 0.04 ± 0.01 µg/ml) and galanthamine (BChE, IC50 0.92 ± 0.01 µg/ml). The bioactive DCM fraction was subjected to systematic isolation protocol to isolate the 1–9 compounds, and all were subjected to evaluate their AChE and BChE inhibition potentials. From these isolates, compound 1 showed the effective inhibition potential against BChE with IC50 value 0.84 ± 0.03 µg/ml and excellent inhibition potential against AChE with IC50 value 0.07 ± 0.02 µg/ml. This strong inhibition potential of 1 is due to the presence of amino-oxetane groups in it. The in silico studies indicate that oxetane rings contain high-energy oxygen, which makes it a marvelous pharmacophore with diverse biological potentials. The potent nature of compound 1 has also been evaluated by exploring its electronic properties, molecular electrostatic potential and Hirshfeld analysis by density functional theory.

Charge transport and electronic properties of 4-nitro-4′-amino-azobenzene compounds with donor-acceptor backbone were examined at the molecular level. Optical properties of all the studied six azobenzene dyes were also explored at the solid-state bulk level, i.e., dielectric constants, conductivity, refractive index, and extinction coefficient values. The introduction of benzyl group enhances whereas propanenitrile diminishes the values for real and imaginary dielectric functions. Moreover, the substitution of 3-methoxy-3-oxopropyl and propanenitrile at amino group decreases the real conductivity values; however, bis(3-methoxy-3-oxopropyl) improves these values. These 4-nitro-4′-amino-azobenzene compounds showed good refractive indices in the energy range 0–2 eV which revealed that these dyes would be efficient to generate healthier outputs with lower energy inputs. The effect of substituents was also investigated on transfer integrals, frontier molecular orbitals (FMOs), reorganization energies, electron affinity (EA), and ionization energy (IE). The ground-state geometries were optimized by density functional theory at B3LYP/6-31G** level to probe the molecular level properties. The same level of theory was used for the cation and anion optimizations. The hole and electron transfer nature of azo dyes was investigated by evaluating the electron/hole transfer integrals (Velectron/Vhole) as well as hole and electron reorganization energy values. The results exposed that superior Vhole values of Azo2 and Azo4 might lead to these dyes as p-type contenders. Moreover, larger Velectron values of Azo1, Azo3, Azo5, and Azo6 might lead to these dyes as n-type competitors. These results revealed that inspected Azo dyes would be able to serve as competent hole and electron transfer materials within versatile organic semiconductors.

The modification of carbon nitride (CN) for visible light photocatalytic CO2 reduction is an important issue to explore in the context of energy and environmental challenges. The current work describes the fabrication of a butterfly-shaped photocatalyst derived from a heterojunction between the electron-rich organic monomer 2,5-dibromothiophene (TP) and a CN framework via copolymerization (UCN-TP). The successful incorporation of TP within CN means that it acts as a nucleophilic spare entity that provides electron solidity (π-conjugation) via charge allocation and increases the photocatalytic activity of CN (under visible light illumination). Density functional theory (DFT) data provide additional information on the amalgamation of TP inside CN and the reduced band gap. The best sample UCN-TP0.06 generated 68.18 μmole of CO and 18.52 μmole of H2 by photoreduction, demonstrating the highest photocatalytic activity. Moreover, this remarkable modification of the chemical configuration, band gap and surface area encouraged the good detachment of light-produced photons, thereby rendering it the best candidate for the photoreduction of CO2.

Herein, we report a simple and ecofriendly synthesis of ZnO nanoparticles (ZnO NPs) employing Digera muricata along with bioassay studies of synthesized NPs. The ZnO NPs obtained were indicated by a colour change from yellow to almost faint yellow giving whitish tinge and supported by the appearance of UV-Vis band at 373 nm and were characterized by using Fourier transform infrared (FTIR) spectroscopy, energy-dispersive X-ray (EDX), and scanning electron microscopy (SEM). The FT-IR spectrum confirmed the presence of biomolecules fabricated on ZnO NPs as indicated by the absorption bands at 1,378 for C–O cm−1, and ZnO NPs were also evident from the absorption bands at 440 and 670 cm−1, the former being the result of symmetric vibration of hexagonal ZnO and the latter belonged to a very weak vibration of ZnO. Its surface morphology was confirmed by SEM, and the zinc and oxygen bonds were confirmed by EDX analysis giving sharp signals for Zn and oxygen with At% of 17.58 and 30.49, respectively. The antimicrobial activity of ZnO nanoparticles was determined by the agar well diffusion method against pathogenic bacterial and fungal strains using imipenem and miconazole as standards. The results reflected that ZnO NPs enhanced the activity of plant extracts against all employed algal (E. coli, S. faecalis, P. aeruginosa, K. pneumonia, S. aureus, and B. subtilis) and fungal (T. mentogrophytes, E. floccosum, A. niger, M. canis, and F. culmorum) strains. The antibacterial and antifungal activities of extracts were enhanced by the formation of ZnO NPs. The results indicated that Digera muricata extract contains effective reducing agents for green synthesis of Digera muricata fabricated ZnO NPs, which are more potent antimicrobial than the plant extract and showed almost similar inhibition against lipoxygenase, i.e., the IC50 value of 83.82 ± 1.15, comparable to the standard.

The vinyl caprolactam (VCL) based microgel system has become the center of great attention due to its versatile properties. Copolymerization of VCL with an ionic monomer imparts pH responsive properties into the microgel system in addition to thermo-sensitivity. Stimuli responsive behavior of VCL-based microgels makes them prospective and appealing candidates for practical applications covering the fields of drug delivery, catalysis and optical devices. In the last few years, VCL-based microgels have been used as microreactors and stabilizers for the synthesis and stabilization of inorganic nanoparticles to obtain hybrid microgels. The present review article provides a summary of the present-day progress of fabrication, stabilization, categorization and analysis of VCL-based microgels and their hybrids with different morphologies. The stimuli responsive properties and applications of VCL-based hybrid microgels have been reviewed critically. The remaining problems which need to be addressed have been pointed out for further advancement in this field.

The study aimed to characterize the antioxidant properties regarding the Sida cordifolia with special reference to its detailed biochemical analysis. The study revealed that chlorophyll A (0.9 ± 0.3 mg/g), total chlorophyll content (3.0 ± 0.7 mg/g), total carotenoid content (0.3 ± 0.1 mg/g), total soluble proteins (7.5 ± 0.1 mg/g), and total phenolic contents (5.6 ± 1.3 mg/g) were found highest in flower tissue of S. cordifolia. However, peroxidase (POD) contents (118 ± 31 units/g), superoxide dismutase (SOD) activity (64 ± 1.5 units/g) were maximum in the leaf tissues, while catalase (CAT) contents (133 ± 25 units/g), ascorbate peroxidase (APX) contents (145 ± 44 units/g) were also found more in the flowers of S. cordifolia rather than other parts. Our results conclude that leaves, stem, flower of S. cordifolia could be exploited in pharmacology due to presence of different antioxidants reflected in flower and leaf extract make them potent and profound therapeutic agents. KEY WORDS: Alkaloids, Flavonoids, Phenolics, Antioxidant, Sida cordifolia Bull. Chem. Soc. Ethiop. 2020, 34(2), 427-434 DOI: https://dx.doi.org/10.4314/bcse.v34i2.18

The optoelectronic properties of heterocyclic BODIPY fluorophores such as 4,4-difluoro-8-(C4H3X)-4-bora-3a,4a-diaza-s-indacene (X = O, S, Se) are explored in the solid-state bulk state. The effects of elements from the chalcogenide family (O, S, and Se) on the density of states, band structure, dielectric functions, extinction coefficient, indices of refraction and reflectance, loss function, and electrical conductivity are investigated. The differences in the rings of 4,4-difluoro-8-(C4H3X)-4-bora-3a,4a-diaza-s-indacene with X = O [2-/3-furyl (Comp1/4)], X = S [2-thienyl (Comp2)], and X = Se [2-selenenyl (Comp3)] are systematically compared. Among the various chalcogens, Comp3 including Se atom was found to be suitable in terms of significantly enhanced dielectric constant, conductivity, refractive index, and extinction coefficient values. The 2-furyl is favorable over the 3-furyl, 2-thienyl, and 2-selenenyl due to the significant contribution of this group to the p-orbitals from 0 to −4 eV. These results reveal that the studied BODIPY derivatives might be proficient multipurpose organic semiconductor materials.

We designed six 4,6-di(pentacenothiophene-2-yl)pyrimidine molecules with excellent charge transport properties. The optimization of ground-state geometries with B3LYP/6-31G** level is adopted with ...

Charge transport and electronic character of fluorophore chalcogenides 4,4-Difluoro-8-(-XC4H3)-4-bora-3a,4a-diaza-s-indacene (X = O, S, Se) (BODIPY) derivatives were examined at the molecular level. The effect of chalcogenides was investigated on the transfer integrals, electron affinity (EA), frontier molecular orbitals (FMO), ionisation energy (IE), intrinsic mobility along with reorganisation energies. The ring dissimilarities within 4,4-difluoro-8-(-XC4H3)-4-bora-3a,4a-diaza-s-indacene (X = O, 2-/3-furyl (Comp1/Comp4)); (X = S, 2-/3-thienyl (Comp2/Comp4)) and (X = Se, 2-/3-selenenyl (Comp3/Comp6)) were compared systematically. Among BODIPY chalcogenides derivatives, 2-furyl substitution is more beneficial compared with 2-thienyl, 2-selenenyl and 3-furyl as the prior moiety significantly increases intrinsic hole mobility. The –S or –Se substitution at 2- or 3- position in place of –O at equivalent position reduces the structural polarisation from neutral to cation resulting in reduced hole reorganisation energies. The doping of –S or –Se at 2-position decreases the hole transfer integral in comparison to 2-furyl-substituted derivative. The effect of chalcogen atoms on 2- or 3- position is not so significant on the HOMO/LUMO energy levels. It is expected that –O doping at 2-position in furyl is supporting p-type charge transport channel. These results demonstrated that the studied BODIPY derivatives would be efficient hole transfer materials to be used in organic semiconductor devices.

The Aerva plants are exceptionally rich in phytochemicals and possess therapeutics potential. Phytochemical screening shows that Aerva persica (Burm.f.) Merr. contains highest contents i.e., total phenolics, flavonoids, flavonols, tannins, alkaloids, carbohydrates, anthraquinones and glycosides. In-vitro antibacterial and enzymatic (carbonic anhydrase) inhibition studies on methanol extracts of A. persica indicated the presence of biological active constituents within chloroform soluble portions. Investigation in the pure constituents on the chloroform portions of A. persica accomplished by column chromatography, NMR and MS analysis. The bioguided isolation yields four chemical constituents of coumaronochromone family, namely aervin (1-4). These pure chemical entities (1-4) showed significant antibacterial activity in the range of 60.05–79.21 µg/ml against various bacterial strains using ampicillin and ciprofloxacin as standard drugs. The compounds 1-4 showed promising carbonic anhydrase inhibition with IC50 values of 19.01, 18.24, 18.65 and 12.92 µM, respectively, using standard inhibitor acetazolamide. First-principles calculations revealed comprehensive intramolecular charge transfer in the studied compounds 1-4. The spatial distribution of highest occupied and lowest unoccupied molecular orbitals, ionization potential, molecular electrostatic potential and Hirshfeld analysis revealed that these coumaronochromone compounds would be proficient biological active compounds. These pure constituents may be used as a new pharmacophore to treat leaukomia, epilepsy, glaucoma and cystic fibrosis.

The usage of zero valent iron (Fe) nanoparticles for various organic transformations has been extensively reported in the last decade because of high natural abundance, low toxicity and low cost of...