Molecular Electrostatic Potential Maps Research Articles

Comparative study of Alpha, Beta, and Omicron spike protein by computing the IR/Raman frequencies and UV-Vis adsorption – A computational analysis through DFT

The outbreak of COVID-19 coronavirus disease around the end of 2019 was a pandemic. The virus has been mutated and so many strains like Alpha, Beta, and Omicron are present in different parts of the world. Hence, timely detection technique is important to overcome the diagnostic challenges. Considering the need for this pandemic situation, we used a spectroscopy test methodology to distinguish different strains of Covid-19 by computing the infrared & Raman frequencies and the optical absorption data. Optimization of spike protein of Alpha, and Omicron mutations showed the high value of dipole moment (4.44, and 4.36) Debye, and polarizability [Alpha (233.62), Omicron (228.65)] indicating more bioactivity of Alpha and Omicron instead of Beta. Molecular electrostatic potential map exhibits the presence of electrophilic and nucleophilic region suggesting charge transfer of spikes to accept/donate electrons and hence the system increased reactiveness. UV-Vis absorption analysis also shows electronic transitions (σ to π* and π to π*) due to that protein probe mechanism of Alpha and Omicron becomes increasingly become unsaturated thus confirming its easy binding ability to the target human protein as compared to binding affinity of Beta spike protein.

Crystal structure, Hirshfeld surface, DFT and molecular docking studies of 2-{4-[(E)-(4-acetylphenyl)diazenyl]phenyl}-1-(5-bromothiophen-2-yl)ethanone; a compound with bromine...oxygen-type contacts

The title compound, C19H13BrN2O3S, a non-liquid crystal molecule, crystallizes in the orthorhombic system, space group Pna21. The torsion angles associated with ester and azo groups are −177.0 (4)°, -anti-periplanar, and 179.0 (4)°, +anti-periplanar, respectively. The packing is consolidated by a weak C—Br...O=C contact, forming infinite chains running along the [001] direction. A Hirshfeld surface analysis revealed that the major contributions to the crystal surface are from H...H, C...H/H...C, O...H/H...O, Br...H/H...Br and S...H/H...S interactions. The computed three-dimensional energy interactions using the basis set B3LYP\631-G(d,p) show that Edis (217.6 kJ mol−1) is the major component in the structure. The DFT calculations performed at the B3LYP/6–311+ G(d,p) level indicate that the energy gap between HOMO and LUMO is 3.6725 (2) eV. The molecular electrostatic potential (MEP) map generated supports the existence of the Br...O type contact, formed between the electrophilic site of the bromine atom and the nucleophilic site of the ketonic oxygen atom. The molecular docking between the ligand and the Mycobacterium Tuberculosis (PDB ID:1HZP) receptor shows a good binding affinity value of −8.5 kcal mol−1.

New eco-friendly succinimide linseed oil resin: synthesis, characterization, DFT and docking studies for surface coating

Purpose The purpose of this study is to develop a new protective coating formulation for industrial use, using new eco-friendly succinimide linseed oil resin. Design/methodology/approach Epoxidized linseed oil and N-(4-hydroxy phenyl) succinimide are reacted to create succinimide-modified epoxy (SIE) compounds. The synthesized compound was confirmed by different analyses, gas chromatography, Fourier transform infrared, proton nuclear magnetic resonance and scanning electron microscopy. The prepared compound has been blended with a primer paint formulation, then their physical and mechanical properties have been studied. Density function theory is used to calculate Frontier molecular orbital including highest occupied molecular orbital and least unoccupied molecular orbital to indicate the charge transfer from molecule to biological media and molecular electrostatic potential map was used to indicate the chemically reactive zone suitable for drug action. Findings The results of the paint formulation confirmed their best performance and provided good mechanical properties and high chemical and corrosion resistance. Research limitations/implications Resin compounds are the most used antimicrobial additives. Other functionalities of these compounds, such as corrosion inhibitors, might be studied to see if they are suited for these applications. Practical implications Because of the efficiency of the SIE when incorporated with primer, paint against microbial has also been examined in silico using the docking study which contributed to the analysis of their protein binding. This type of epoxy compound is environmentally friendly and can be used as a biocide with different paint formulations. As a result, paint compositions including this compound as additives can be used as dual-purpose paint and for a variety of industrial applications. Originality/value This research demonstrates how a low-cost paint composition based on synthesized SIE compounds may be used as a dual-function paint for industrial use.

Electrical and work function-based chemical gas sensors utilizing NC3 and graphene combination

Research has been conducted on the potential practical uses of heterostructures made of graphene and carbon nitride (NC3) following their successful synthesis. The remarkable gas sensing properties of these 2D nanosheets have captured significant interest, attributed to distinctive electronic characteristics and exceptional surface-to-volume ratio that are resulted from combination of NC3 and graphene. In this study, we present a detailed analysis of electronic and structural features of pristine NC3 and graphene (PG), and their in-plane heterostructures using first-principles density functional theory. Our investigation utilizes the B3LYP and dispersion-corrected van der Waals (vdW) functional WB97XD, along with 6-311G (d, p) basis set. Our findings indicate that the nanosheets we anticipated exhibit robust structural stability, characterized by a desirable cohesive energy. Furthermore, we observed a gradual increase in the bandgap as the concentration of N–C in the nanosheets increases. Additionally, we investigated the adsorption characteristics of these heterostructures towards toxic gas molecules such as SO2 and CO. Among the studied heterostructures, GNC3I demonstrated higher adsorption energy (Eads), with values of approximately −0.283 and −0.491 eV when exposed to SO2 and carbon monoxide gas molecules respectively. Electronic characteristics, including LUMO and HOMO energy values, energy gap (Eg) between HOMO and LUMO, work function, Fermi level, and conductivity, underwent notable modifications upon SO2 gas adsorption over nanosheets, except for PG. However, these parameters remained relatively unchanged following carbon monoxide adsorption. Natural bond orbital (NBO) and Mulliken charge analysis demonstrates that there is a transfer of charge from gas molecules to nanosheets. Although nanosheets exhibit slightly higher adsorption energy (Eads) values for CO gas compared to SO2 gas, various assessments, including molecular electrostatic potential (MEP) mapping, electronic properties, and charge transfer (CT) analysis, suggest that these nanosheets are superior sensors for detecting SO2 gas rather than carbon monoxide gas molecules.

Aluminum Fluorides as Noncovalent Lewis Acids in Proteins: The Case of Phosphoryl Transfer Enzymes.

The Protein Data Bank (PDB) was scrutinized for the presence of noncovalent O ⋅ ⋅ ⋅ Al Triel Bonding (TrB) interactions, involving protein residues (e. g. GLU and GLN), adenosine/guanine diphosphate moieties (ADP and GDP), water molecules and two aluminum fluorides (AlF3 and AlF4 -). The results were statistically analyzed, revealing a vast number of O ⋅ ⋅ ⋅ Al contacts in the active sites of phosphoryl transfer enzymes, with a marked directionality towards the Al σ-/π-hole. The physical nature of the TrBs studied herein was analyzed using Molecular Electrostatic Potential (MEP) maps, the Quantum Theory of Atoms in Molecules (QTAIM), the Non Covalent Interaction plot (NCIplot) visual index and Natural Bonding Orbital (NBO) studies. As far as our knowledge extends, it is the first time that O ⋅ ⋅ ⋅ Al TrBs are analyzed within a biological context, participating in protein trapping mechanisms related to phosphoryl transfer enzymes. Moreover, since they are involved in the stabilization of aluminum fluorides inside the protein's active site, we believe the results reported herein will be valuable for those scientists working in supramolecular chemistry, catalysis and rational drug design.

Comparative theoretical analysis on the adsorption of cationic and anionic on metal iodides in water

This study focused on the comparative analysis of the adsorption of cationic safranine O (SF+) and anionic acid blue 25 (AB−) on (1 1 0) surface of magnesium, manganese, zinc, and nickel metal iodides using DFT and molecular dynamics (MD) simulation. The nature of the interactions has been thoroughly investigated by the HOMO/LUMO energy gap, global reactivity descriptors, Mulliken charge distribution, molecular electrostatic potential (MEP) map, adsorption energy, and natural bond orbital (NBO) analysis. The reactivity of the two dyes was compared based on the LUMO and HOMO energy levels. It was found that SF+ with a LUMO value of −0.991 eV and lower energy gap of 1.184 eV exhibits an electrophilic characteristic and high ability to be strongly adsorbed on the MI2. However, AB− exhibits a higher energy gap of 5.854 eV, indicating its lower reactivity compared to SF+. Mulliken charge distribution of the dyes and their MEP map also showed strongly negative and strongly positive sites. Subsequently, the stabilizing interactions of hyper-conjugation and charge delocalization have been evaluated. In addition, the MD simulation was employed to elucidate the mechanism of the dye’s adsorption on the adsorbent surfaces. The results suggest that the dyes are adsorbed on the four metal iodides in a close parallel position with less adsorption energy for SF+ compared to AB−. Finally, it was found that the Van der Waals forces are predominant in the adsorption process suggesting a physisorption mechanism in accordance with RDF analysis.

Investigating the Tyrosinase Inhibitory Activity of 4‐Bromobenzoic Acid Hydrazone‐Schiff Bases: In Vitro, Molecular Structure and Docking Studies

AbstractFourteen hydrazone‐Schiff base derivatives bearing 4‐bromobenzoic acid have been successfully synthesized, characterized by means of 1H‐NMR and EI‐MS spectrometry and finally evaluated for in vitro tyrosinase inhibitory activity. Among the series, five compounds 2 g, 2 k, 2 d, 2 c, and 2 n attributed potent tyrosinase inhibitors with IC50 values ranging from (IC50=6.07±0.40 μM) to (IC50=13.15±0.09 μM) surpassing the standard drug kojic acid (IC50=16.9±1.30 μM). Furthermore, the remaining compounds demonstrated significant to less inhibition. The density functional theory (DFT) study was performed to investigate various electronic properties such as geometry optimization, global reactivity parameter, frontier molecular orbitals (FMOs), molecular electrostatic potential map (MEPM), theoretical 1H‐NMR chemical shift, and nonlinear optical properties (NLO). Theoretical study shows good agreement with experimental study and NLO analysis suggest that the targeted compounds are good candidates with nonlinear optics. Furthermore, the docking studies were executed on the synthesized derivatives in order to explain the binding interface of compounds with the active sites of tyrosinase enzyme. The potent compounds observed in the current work may lead them promising candidates for future drug development.

Isatin-Fluorene Schiff base as potent antidiabetic agent: Synthesis, DFT calculations, Topology, in silico ADME analysis and molecular docking studies

Diabetes mellitus is a rapidly evolving planetary challenge with substantial societal, salubrity, and financial connotations. Derivatives of isatin with hydrazides, coumarin and aldehydes have proven to possess anti-diabetic activities. Hence, as a novel perspective, isatin was merged with a polycyclic aromatic compound, 2-amino fluorene to build a Schiff base compound with anti-diabetic activity. The anti-diabetic characteristics of the designed compound were scrutinised through in silico molecular docking studies. The designed compound, (Z)-3-((9H-fluoren-2-yl)imino)indolin-2-one (FII) was synthesised in the laboratory using a simple condensation procedure. NMR, HRMS, and Infrared spectral analyses did the experimental structural characterisation of FII. The theoretical investigations of FII were evaluated via density functional theory (DFT). The DFT studies provide insight into the structure, reactivity, and electronic properties of compound FII. The most stable conformation of FII was identified and confirmed by the B3LYP method. The basis set 6-31+G(d) was used for the calculations. The DFT studies include frontier molecular orbital (FMO) analysis to define the global parameters and molecular orbital energy gap, molecular electrostatic potential (MEP) map to find out the reactive sites and natural bond orbital (NBO) analysis for understanding the electron density and charge delocalisation of the title compound, FII. Topological analyses such as ELF, LOL, RDG, and QTAIM were performed to investigate the electronic bonding parameters. Additionally, UV-visible and photoluminescence spectra were performed to investigate the optical properties of FII. The biological potential of the title compound was validated by calculating the physicochemical properties using Lipinski's rule. The molecular docking of the synthesised compound, FII, has been computed using two different proteins, exhibiting inhibitory activity against the α-Glucosidase enzyme. The binding energy and ligand efficiency of both the selected proteins with the ligand molecule were also calculated.

Synthesis, XRD structural analysis and theoretical studies of a potential inhibitor against rheumatoid arthritis (RA).

This work focused on analyzing the properties of N-(5-nitrothiazol-2-yl)furan-2-carboxamide (C8H5N3O4S, NTFC) as a possible inhibitor of the rheumatoid arthritis process. The synthesis of NTFC was carried out and good-quality crystals were obtained and studied by NMR (1H and 13C), DEPT 135, UV-Vis, IR, MS and single-crystal X-ray diffraction. The structure of NTFC consists of two rings, thiazole and furan, and a central C-N-C(=O)-C segment, which appears to be planar. This central amide segment forms angles of 2.61 (10) and 7.97 (11)° with the planes of the thiazole and furan rings, respectively. The crystal structure of NTFC exhibits N-H...N, N-H...O and C-H...O hydrogen bonds, and C-H...π and π-π interactions that facilitate self-assembly and the formation of hydrogen-bonded dimers, which implies the appearance of R22(8) graph-set motifs in this interaction. The stability of the dimeric unit is complemented by the formation of strong intramolecular C-S...O interactions of chalcogen character, with an S...O distance of 2.6040 (18) Å. Hirshfeld surface (HS) analysis revealed that O...H/H...O interactions were dominant, accounting for 36.8% of the total HS, and that N-H...N interactions were fundamental to the formation of the dimeric structure. The molecular electrostatic potential (MEP) map showed a maximum energy of 46.73 kcal mol-1 and a minimum of -36.06 kcal mol-1. The interaction energies of molecular pairs around NTFC are highest for those interactions linked by N-H hydrogen bonds. The properties of the NTFC ligand as a potential inhibitor of the DHODH (dihydroorotate dehydrogenase) enzyme were evaluated by molecular docking, showing coupling energies very close to those obtained with the control drug for rheumatoid arthritis, i.e. leflunomide.

In silico studies of thiazole derivative towards its potential use against SARS-CoV-2: An intuition from an experimental and computational approach

The N-(4-methoxyphenyl)-4-phenylthiazole-2-carboxamide (TT7) obtained via cyclization of methyl 2-((4-methoxyphenyl)amino)-2-oxoethanedithioate with ɑ-haloketone and then characterized by 1H NMR and 13C NMR spectroscopy, and single crystal X-ray diffraction method. Weak intermolecular interactions like CH…O, CH…π, CO…π, and π…π interactions help to stabilize the compound TT7. The weak interactions formed in the solid structure of the compound TT7 were meticulously investigated using theoretical approach like Hirshfeld surface analysis using crystallographic information file (.cif). Further, the density functional theory calculations have been performed to obtain the optimized geometry of the structure, and to explore the electronic properties of the molecule. The charge distribution on the molecular surface is analyzed by the molecular electrostatic potential (MEP) map. QTAIM and RDG analyses were done to explore the weak interactions (intramolecular) in the compound TT7 in the gaseous phase. The compound TT7 displayed good in silico results against SARS-CoV-2 main protease. Molecular docking study on SARS-CoV-2 virus major protease (PDB IDs: 6LZE and 6LU7) shows higher docking scores. Molecular dynamics simulations confirmed the inhibitory action of the newly synthesized compound (TT7). The binding free energy and contributed energies were determined using the MM-GBSA technique. The 6LU7-ligand complex has the highest binding free energy, with considerable contributions from covalent and van der Waals interactions.

Structural modified coumarin fused triazole analogues for Fe3+ metal ion detection: A comprehensive photophysical and fluorescent chemosensor study

This study investigates the potential of coumarin fused thiadiazole (CTR-1 and CTR-2) derivatives as chemosensors for Fe3+ ions detection. The photophysical and solvatochromic properties were examined using spectroscopic and theoretical techniques. Key parameters such as the energy bandgap, chemical hardness, softness, electronegativity, chemical potential, and electronic charge of electrophilic groups were computed using frontier molecular orbitals and compared with experimental results. Molecular electrostatic potential map studies indicated a strong electrophilic site in the molecules. Fluorescence quenching techniques demonstrated that both CTR-1 and CTR-2 exhibit strong, selective, and sensitive interactions with Fe3+ ions, with detection limits of 4.15 μM for CTR-1 and 5.02 μM for CTR-2, and rapid detection times of less than 6.5 min. Intramolecular interactions between the chemosensors and Fe3+ ions were analyzed using density functional theory and spectroscopic techniques, revealing a 1:1 binding ratio. These findings suggest that CTR-1 and CTR-2 are effective chemosensors for detecting Fe3+ions.

Single crystal structure features, optimization of ultrasonic conditions, density functional theory studies, and antibacterial activity of a new organic compound

The synthesis of a novel water-soluble organic compound, N’-acetyl-4-nitrobenzohydrazide, was successfully achieved using hydrothermal and sonochemical methods. The resulting products, denoted as 1 and 2, were obtained as single crystals and powder, respectively. Characterization of the crystals through single-crystal X-ray diffraction (SC-XRD) indicated a monoclinic system with space group -P 2yn. Elemental analysis (CHN), energy-dispersive X-ray spectrometer (EDS), Fourier transform infrared spectroscopy (FT-IR), thermal analysis (TGA/DTA), and powder X-ray diffraction pattern (PXRD), were utilized to analyze the molecular structure of 1 and 2, confirming their identical nature. Furthermore, scanning electron microscopy (SEM) was employed to examine the surface morphology of compounds 1 and 2, revealing distinct morphological features and varying particle dimensions. The impact of time, temperature, and ultrasonic energy was examined to optimize the morphology and particle size of compound 2. A density functional theory (DFT) study was performed to find the role of intramolecular hydrogen bond (IHB) interactions on the capability of the different tautomers of newly synthesized organic compounds. Various properties such as total energies of tautomers, energies of the most important molecular orbitals, electronegativity, thermodynamic functions, molecular electrostatic potential (MEP) maps, electron charge densities, and aromaticity were computed. The antimicrobial activity of 1, and 2 have been evaluated against one Gram-positive (Staphylococcus aureus, ATCC 25,923) and one Gram-negative (Escherichia coli, ATCC 25,922) using the disc diffusion method. The analysis of the inhibition zones revealed that 2 exhibit enhanced antibacterial efficacy compared to 1. This observation suggests that particle size reduction may contribute to increased antibacterial activity, potentially due to enhanced interaction with bacterial targets.

Synthesis and theoretical study of the stability and reactivity of some 2-[(benzimidazolyl)methylthio]-4,5-diphenylimidazole derivatives using the density functional theory (DFT) method

The stability and reactivity of the five (5) 2-[(benzimidazolyl)methylthio]-4,5-diphenylimidazole derivatives were studied using density functional theory at the B3LYP/6-31+ G (d, p) level. Analysis of the molecular electrostatic potential (MEP) map and determination of the dual descriptor showed that nitrogen N13, sulfur S5 and carbons C19 and C21 are nucleophilic. They are therefore susceptible to electrophilic attack. The nitrogens N2, N3 and N14 are shared between electrophilic and nucleophilic sites. The study of the chemical reactivity of our compounds was carried out based on the analysis of molecular frontier orbitals (HOMO and LUMO), energy gap (ΔƐ), chemical hardness (η), electrophilicity (ω) and chemical softness (S). Compound 1 was found to be the most stable, the least reactive and electron-donating. This study also opens up a new way of synthesizing biologically active molecules by modulating the C19 carbon with inductive electroattractant groups. Keywords: Benzimidazole, Imidazole, DFT, ESP, reactivity, stability.

Synthesis of new pyridine based ONNO type schiff bases and Cd(II) complexes, investigation of structural, electronic and anti-cancer properties as computationally and experimentally

Pyridine based Schiff bases and their Cd(II) complexes were synthesized and characterized by spectral techniques which are ATR-IR, 1H NMR, 13C NMR, LC/QTOF-MS, and Single Crystal XRD. Structural properties and geometric parameters of these compounds were investigated both experimental and computational analyses. Electronic properties of Schiff bases were investigated by Hirshfeld surface analyses and molecular electrostatic potential (MEP) map calculations. All experimentally obtained data were supported by computational chemistry methods. B3LYP/6–31G(d) level was used for synthesized Schiff bases while B3LYP/6–31G(d)(LANL2DZ) level was used for Cd(II) complexes. Cell viability assays were performed to determine anticancer properties of related compounds against breast adenocarcinoma (MCF-7), colorectal adenocarcinoma (HT-29), and gastric carcinoma (SNU-16) cell lines. It was found that anticancer activity increased with complexation. The synthesized molecules were found to be more effective against HT-29. Furthermore, molecular docking calculations for each compounds were done against histone deacetylase 1 (HDAC1) due to the fact that expression level of HDAC1 is acceptable range.

Experimental Spectroscopic and Computational Studies on A New Synthesized Sulfisoxazole Derivative; Molecular Docking, Drug-likeness, ADME, Toxicity Predictions and Carbonic Anhydrase II Activity Investigations

In this paper, 5-Dimethylamino-2-hydroxy-3-methoxy benzaldehyde sulfisoxazole (5DHMS) and Cu(5DHMS)2 compounds have been synthesized. The molecular structure characterizations were performed using experimental and computational methods. In the experimental part of the study, CHNS, FT-IR, NMR, TGA, and LC-MS analysis techniques were used. In the theoretical part, Density Functional Theory (DFT) was selected for the calculation level. Firstly, optimized structures were obtained from the predicted 3D structures. Vibrational modes were calculated using the optimized structures of the compounds. The vibrational modes of each compound were analyzed in detail using potential energy distribution (PED). Molecular electrostatic potential and HOMO-LUMO maps were drawn. Global chemical reactivity descriptors of compounds were determined. Moreover, the solvent media effects on chemical reactivity descriptors were revealed in detail. Protein-ligand interactions with the target receptor carbonic anhydrase II enzyme were performed. In addition, some important biological activity parameters such as drug-likeness, toxicity, and ADME predictions were examined in silico.

Synthesis, photophysical properties, and in-silico nonlinear optics of 3-hydroxy-N-phenyl-2-naphthamide and its acetate, acrylate, and benzoate derivative

In this study, we report the successful growth of single crystals of 3-hydroxynaphthalene-2-carboxanilides (NAS) with a monoclinic structure in the P21/c space group and space group number of 14 for the first time. We have developed a yield and time-effective modified synthetic procedure using a synthetic reactor by replacing the traditional microwave method. Additionally, acylated derivatives of NAS, including novel acryloyl derivative (NAS AC), are synthesized with a modified procedure, replacing pyridine with triethylamine.We investigate the structural, photophysical, and quantum chemical properties of N-(4-acetylphenyl)-2-oxo-2H-chromene-3-carboxamide (NAS) and its acylated derivatives (NAS AC, NAS ACT, NAS BZ). Photophysical studies reveal significant Stokes shifts observed in different solvents, including time-enhanced fluorescence in DMSO, attributed to solvent relaxation processes. Natural bond orbital (NBO) analysis, molecular electrostatic potential (MEP) maps, and frontier molecular orbital (FMO) provide insights into electronic interactions and asymmetric charge distribution. Low-lying LUMO values of these compounds (-2.31 eV to -1.95 eV) support candidature for the electron acceptor applications. Nonlinear optical properties were thoroughly investigated, with NAS displaying the highest static first-order hyperpolarizability (17.89 × 10−30 esu) and NAS BZ exhibiting the highest second-order hyperpolarizability (113.09 × 10−36 esu), indicating significant nonlinear optical responses. Thermal stability (TGA and DTA) highlights the significant range of temperatures for the NLO applications.

Quantum chemical treatment, electronic energy in various solvents, spectroscopic, molecular docking and dynamic simulation studies of 2-amino-N-(2-chloro-6-methylphenyl)thiazole-5-carboxamide: A core of anticancer drug

The titled molecule 2-Amino-N-(2-chloro-6-methylphenyl)thiazole-5-carboxamide (ANMC) is a core of anticancer drug dasatinib (leukemia). Its derivatives exhibited bioactivity against breast cancer. Experimentally, the titled compound was described using NMR (1H NMR and 13C NMR), FTIR and UV–visible spectroscopy. The results were compared with the theoretical predictions, showing good agreement such as theoretical NH vibrations showed symmetric stretching and asymmetric stretching at 3429 and 3440 cm−1 respectively, λmax values appear at 305 nm for experimental and 307.75 nm for theoretical observations in acetone medium. Hirshfeld surface analysis well described the secondary internal and external interactions obtained like dnorm and di ranges −1.8551 to 1.4590 and 0.0918 to 2.6756 respectively. Comparing UV–visible spectra obtained in various solvents with the calculated TD-DFT results revealed minimal solvent effects. Molecular electrostatic potential (MEP) map and Fukui functions were employed, which indicated reactive sites of the molecule and the obtained order of nucleophilic reactivity was C16 > C2 > C8 > Cl1 > C22 > C21. The bioactivity profile probability of ANMC was theoretically explored by calculation of electrophilicity index and drug-likeness. Molecular docking of the ANMC molecule was performed with ten receptors to obtain the best ligand–protein interaction and the minimum binding energy obtained was −8.0 kcal/mol. Biomolecular stability of ANMC was investigated by Molecular Dynamic Simulation (MDS). And also the analysis of free energies showed strong interactions between the ligand and the protein.

Synthesis, spectral analysis, and DFT studies of the novel pyrano[3,2-c] quinoline-based 1,3,4-thiadiazole for enhanced solar cell performance

In this study, we synthesized a novel compound, 3-(5-amino-1,3,4-thiadiazol-2-yl)-6-ethyl-4-hydroxy-2H-pyrano[3,2-c]quinoline-2,5(6H)-dione (ATEHPQ), through a condensation reaction between 6-ethyl-4-hydroxy-2,5-dioxo-5,6-dihydro-2H-pyrano [3,2-c]quinoline-3-carboxaldehyde and thiosemicarbazide, followed by oxidative cyclization. We characterized ATEHPQ using elemental analysis, IR, 1H and 13C NMR spectroscopy, and mass spectrometry. Density Functional Theory (DFT) calculations with the B3LYP/6–311++G(d,p) basis set were employed to optimize the molecular geometry and analyze global reactivity descriptors, including HOMO-LUMO energies. The Molecular Electrostatic Potential (MEP) map was used to identify reactive sites, and drug-likeness studies indicated potential pharmaceutical applications. Notably, ATEHPQ showed a higher first hyperpolarizability (βtot) compared to urea, suggesting its suitability for nonlinear optical applications. We also determined the Miller indices for ATEHPQ's preferred orientations using a specialized program. Williamson–Hall analysis revealed an average crystal size of 26.08 nm and a lattice strain of 6.3 × 10−3. The thin films exhibited three distinct absorption peaks at 2.8, 3.41, and 4.21 eV, with a direct energy gap of 2.43 eV. Dispersion parameters from the single oscillator model provided oscillator and dispersion energies of 3.12 eV and 14.21 eV, respectively, with a high-frequency dielectric constant of 4.71. The ATEHPQ thin films, when combined with n-Si, demonstrated significant improvements in photovoltaic performance: the open-circuit voltage (Voc) rose from 0.13 V to 0.521 V, the short-circuit current (Isc) increased from 0.253 mA to 2.94 mA, the fill factor (FF) improved from 0.238 to 0.33, and the efficiency (η) grew from 0.71 % to 4.64 % with increased illumination intensity. These results highlight the excellent photovoltaic and photodetection capabilities of ATEHPQ thin films, underscoring their potential for advanced optoelectronic and solar cell applications.

Mongrel synthesis of tin (IV) based 3-aminopyridine with hydrogen halides: Structural, optical, thermal analysis, DFT, Hirshfeld surface analysis and antibacterial investigations

The novel organic-inorganic hybrid materials (C5H7N4)2 [SnCl6] 2- (1) and (C5H7N4)2 [SnBr6]2-(2) have been synthesized and characterized by single-crystal X-ray diffraction at room temperature. Both compounds demonstrate the crystal system was triclinic with Pī space group. Hirshfeld surface analysis investigate the intermolecular interactions and crystal packing derived by single-crystal XRD data reveals the closer contacts associated with strong interactions. Infrared spectrum of both compounds shows the NH stretching band at 3396 cm−1 which indicates a protonated amine group. The product crystals optical characteristics were inspected using UV–visible and photoluminescence spectroscopy. The thermal characteristics were evaluated simultaneously using thermogravimetric (TG) and differential thermal analysis. Tin formal oxidation state was determined as +4 through bond valence sum calculations and CSM shows the ideal octahedral geometry of the anions. DFT calculations utilizing the B3LYP method with the LanL2DZ basis set provide optimized geometries and molecular electrostatic potential maps. We explored the energy difference between (HOMO) and (LUMO) orbitals to understand molecular electrical transport capabilities. The biological activity of the investigated compounds are examined against pathogens which indicates efficacy against bacterial strains.

Design, synthesis, characterization, theoretical calculations, molecular docking studies, and biological evaluation of new Fe(II) and Cu(II) complexes of 2-acetylpyridine derivative sulfonyl hydrazone Schiff base

Sulfonylhydrazones and their metal complexes are known to have potential biological activity. In this study, new Fe(II) (1) and Cu(II) (2) complexes of the 2-acetylpyridine derivative sulfonyl hydrazone (LH) were prepared. The new metal complexes were characterized by elemental analysis, IR spectroscopy, UV spectroscopy, and magnetic moment measurements. The molecular structure of (2) was elucidated by X-ray diffraction analysis, and the crystal package was obtained in three-dimensional space. To support the intermolecular interactions obtained from the X-ray diffraction results, Hirshfeld surface analysis and two-dimensional fingerprint maps of (2) were generated. The optimized molecular structures, total energies, molecular orbital energy values, molecular electrostatic potential maps, percentage distributions of the atomic orbitals to the molecular orbital energy levels, and global reactivity parameters of LH, 1, and 2 are obtained by using DFT/B3LYP/6–311G(d, p) for LH and DFT/B3LYP/LanL2DZ for 1 and 2 is 1:2. Elemental analysis showed that the stoichiometric metal/ligand ratio for 1 and 2. All data indicate that the ligand coordinates with the metal atoms via pyridine imine /nitrogens and sulfonyl oxygen. The well-diffusion approach was also used to test the antibacterial properties of the ligand and complexes against harmful microbes. The compounds were tested for DNA cleavage using agarose gel electrophoresis. Complex 1 was found to be effective on the plasmid DNA of pBR322. Finally, molecular docking studies of LH, 1, and 2 with A-DNA (PDB ID:3V9D), and B-DNA (PDB ID:1BNA) were presented to compare the experimental and theoretical results.