Synthesis and in-silico analysis of some 4-bromophenyl enones

Greener pastures in evaluating antidiabetic drug for a quinoxaline Derivative: Synthesis, Characterization, Molecular Docking, in vitro and HSA/DFT/XRD studies

Synthetic, XRD, non-covalent interactions and solvent dependent nonlinear optical studies of Sulfadiazine-Ortho-Vanillin Schiff base: (E)-4-((2-hydroxy-3-methoxy- benzylidene) amino)-N-(pyrimidin-2-yl)benzene-sulfonamide

The molecular structure, vibrational spectra, solvation effect, non-covalent interactions investigations of psilocin

Synthesis, conformational study and DFT analysis of novel nonlinear optically active 2r,6c-diaryl-3t-methylpiperidin-4-one N-(2′-furoyl)hydrazones

Phenytoin from antiepileptic to covid-19: Synthesis, crystal structure, DFT, HSA, MEP and green biological study of phenytoin derivative as potential covid-19 drug candidates

In this research, 2-amino-4,7-dihydro-5H-spiro[benzo[b]thiophene-6,2'-[1,3]dioxolane]-3-carbonitrile (ST) was synthesized using the Gewald method, starting with 1,4-dioxaspiro[4,5]decan-8-one ketone. The structures of compounds were characterized through FT-IR, 1H-NMR, and 13C-NMR spectra. The antimicrobial properties of the compounds were examined by the disk diffusion process. The compounds (N1-3) did not exhibit effectiveness against the E. Coli (ATCC) and S. Aureus (ATCC) bacteria. The molecular electrostatic potential surface (MEP) of all compounds was calculated via DFT calculations based on the optimized geometries at the B3LYP/6-31G (d,p) level of theory. Negative potential regions were located over the oxygen and nitrogen atoms, whereas positive potential regions were identified over the oxygen and sulfur atoms. Conceptually, computations of the molecular structures of the compounds were carried out using molecular modeling software, specifically GaussView 5.0 and the GAUSSIAN 09 package programs. Additionally, computations were performed for the HOMO and LUMO molecular orbitals of isolated molecules in the gas phase. Molecular electrostatic potential (MEP) surfaces were used to visualize potential interactions between receptors and ligands over the steady-state geometries of the molecules and to highlight the electrophilic and nucleophilic regions of the molecules.

Compound 4 , a Schiff base‐containing pyrimidine moiety, was synthesized from the reaction of N‐amino pyrimidine derivative with 4‐fluorobenzaldehyde. The molecular and crystallographic structure of 4 was determined by the SC‐XRD method. According to these results, compound 4 crystallized in the triclinic P‐1 space group, and the stability of its crystal structure was ensured through intermolecular C−H⋅⋅⋅π and π⋅⋅⋅π interactions. In addition to the antibacterial effects of the molecule on some Gram‐positive and Gram‐negative bacteria, the inhibition of biofilm formation in P. aeruginosa PAO1 and the production of violacein pigment in Chromobacterium violaceum ( C. violaceum) 12472 were studied. The results demonstrated that compound 4 had strong effectiveness in preventing the formation of biofilms produced by PAO1 with an inhibition rate of 69 %. Extensive theoretical calculation studies of molecule have been conducted and the molecular structure of 4 has been optimized in the ground state using density functional theory (DFT). The investigated compound's frontier molecular orbitals, chemical parameters, and molecular electrostatic potential surfaces were examined. Molecular docking studies were performed to explain the binding interaction 4 with the high inhibitory effect against C. violaceum phenylalanine hydroxylase D139A (PDB ID: 4Q3Y), D139E (PDB ID: 4Q3W), D139K (PDB ID: 4Q3Z), and D139N (PDB ID: 4Q3X) mutations.

Carbon nanocone oxide-mediated controlled interaction to increase Favipiravir's bioavailability: An extensive in silico research.

Solvent effect on the self-association of the 1,2,4-triazole: A DFT study

In this study, computational methods were employed to investigate the structural, vibrational, chemical shift, topological, thermodynamical, and biological properties of 2-[1-(2,4-dichlorobenzyl)-1H-indazol-3-yl]propan-2-ol (DCBIP), along with solvent effects on its electronic spectra, frontier molecular orbitals (FMO), and molecular electrostatic potential (MEP) surfaces. Molecular geometry analysis identified seven bond types and nine bond angles. Vibrational analysis confirmed 108 fundamental modes associated with OH, CO, CH, CC, CN, NN, CCl, CH₂, and CH₃ functional groups. Chemical shift analysis validated the structural integrity of DCBIP, with deshielding effects observed for key carbons and protons due to electronegative interactions, hydrogen bonding, and inductive effects from chlorine substituents. The consistent FMO energy gap (4.9797–4.9879 eV) across solvents suggests minimal solvent influence, with greater stability in polar environments. Natural bond orbital (NBO) analysis identified the strongest stabilization from the lone pair (LP) of N4 donating to the antibonding σ*(C8-C9) orbital (40.25 kJ/mol), enhancing delocalization in the indazole ring. Mulliken analysis revealed O3 as the most electronegative site and C9 as the most electropositive, while MEP maps confirmed nucleophilic regions over O3 and electrophilic sites over aromatic hydrogens. The specific heat capacity of DCBIP (77.31 cal mol⁻¹K⁻¹) reflects its moderate thermal energy absorption, influenced by vibrational contributions from its complex structure. Topological analyses highlighted electron localization at hydrogen atoms (H32, H37), delocalization in six-membered rings, and the presence of van der Waals interactions and steric effects in DCBIP. Molecular docking studies of DCBIP with 1EOU and 5FDC demonstrated strong binding affinities of -6.89 kcal/mol and -7.45 kcal/mol, respectively, suggesting its potential as an anticonvulsant agent.

Hydrogen bond thermotropic ferroelectric liquid crystal of DL-tartaric acid and 4-heptyloxybenzoic acid (1:1): Experimental and density functional theory (DFT) approach

The hydantoin scaffold is of substantial importance and it is commonly used in drug discovery. Herein, we report the synthesis of a novel phenytoine (a hydantoin derivative) with high yield by the reaction of phenytoin with 1-bromodecyl agent. Namely, 3-decyl-5,5- diphenylimidazolidine-2,4-dione (3DDID). The optimized geometry of the compound was calculated using density functional theory (DFT) method by B3LYP with 6-311++G(d,p) basis set. For this calculation, the X-ray data were used as initial values. Molecular electrostatic potential (MEP) surface and Frontier molecular orbitals (FOMs) were prepared for the compound. The crystal structure of the title compound contains intermolecular N―H···O, C―H···O hydrogen bonds and weak C―H···π interactions. Hirshfeld surface analysis and 2D fingerprint plots of the molecule aid comparison of intermolecular interactions and these analysis reveals that two close contacts are associated with intermolecular hydrogen bonds. The psychotropic activity evaluation of the synthesized compound was further explored using hole bored test for exploratory behaviors, dark//light box test for anxiolytic activity and Rota-road, traction, chimney testes were used to assess the myrelaxant effect. In addition, molecular modeling study was also conducted to rationalize the potential as neurotherapeutic drugs of our synthesized compound by predicting their binding modes, binding affinities and optimal orientation at the active site of the GABA-A receptor and Na+ channel. Finally, in silico ADMET predictions was also examined. Highlights Synthesis, structural, and molecular characterization of a novel phenytoin derivative. DFT, XRD, and the Hirshfeld surface analysis of crystal structure was studied. Acute toxicity and psychotropic activity evaluation of 3-decyl-5,5 diphenylimidazolidine-2,4-dione (3DDID). Molecular modeling studies have been conducted to rationalize the obtained data and to determine the probable binding mode. Communicated by Ramaswamy H. Sarma

New {bis-pyridine-bis-[3-methyl-1-butoxy-(p-methoxyphenyl)phosphonodithioato]}nickel(II) complex: Synthesis, characterization, single crystal structure and theoretical studies

A novel series of hydrazide-hydrazone derivatives incorporating 1,2,4-triazole and 1,2,4-oxadiazole scaffolds was synthesized through multistep condensation and cyclization reactions starting from 4-nitrobenzohydrazide. The structures of the synthesized compounds (MI-1 to MI-9) were confirmed by FTIR, 1H NMR, and 13C NMR spectroscopy, complemented by elemental and mass analyses. Their antioxidant potential was assessed in vitro using the 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging assay, where several derivatives demonstrated comparable or superior activity to ascorbic acid. To elucidate structure–activity relationships, density functional theory (DFT) calculations were performed to analyze optimized geometries, frontier molecular orbitals (HOMO–LUMO), and molecular electrostatic potential (MEP) surfaces. Furthermore, molecular docking studies against the Keap1–Nrf2 complex revealed favorable binding interactions for select compounds, highlighting their potential as antioxidant modulators through Nrf2 pathway activation. The combined spectroscopic, theoretical, and docking insights provide a comprehensive understanding of the structure–activity relationships of these novel heterocyclic derivatives and support their potential application as antioxidant therapeutic leads.Supplementary InformationThe online version contains supplementary material available at 10.1186/s13065-025-01698-6.

Hartree-Fock (HF) and Density Functional Theory (DFT) play an important role in computational quantum theory especially in physical chemistry. Melatonin is a hormone produced naturally by the pineal gland that prevents the production of melanin. It is believed to be involved in regulating the reproductive cycle. The energy bandgaps for melatonin structure have been calculated using DFT and HF method at different basis sets. The bond length, bond angle, and dihedral angles for the melatonin compound have been described. The atomic orbital (GIAO), 1 H and 13 C NMR chemical shifts of the title compound in the ground state have been calculated using the density functional method (B3LYP) with the 6-31G(d,p) basis set. Using the PCM model, the electronic absorption spectra have been determined using the TD-DFT method based on the B3LYP/6-311G(d,p) level optimized structure in different solvents (DMSO, ethanol, aniline, chloroform, THF, and diethyl ether), the maximum wavelength has been observed in DMSO solvent. Frontier molecular orbitals (FMOs), Molecular electrostatic potential (MEP) surfaces, and thermodynamic parameters have been described for melatonin molecule.