Synthesis, spectral properties, chemical descriptors and light harvesting studies of a new bioactive azo imidazole compound

Structural and physico-chemical evaluation of melatonin and its solution-state excited properties, with emphasis on its binding with novel coronavirus proteins

Theoretical Studies on the Structure and Various Physico-Chemical and Biological Properties of a Terphenyl Derivative with Immense Anti-Protozoan Activity

Cenobamate, which is a voltage-gated sodium channel (VGSC) blocker, finds its full application in several anti-epileptic medications. This manuscript tries to look at the structure and other physicochemical properties of this compound with electronic structure methods and molecular mechanics tools. Density functional theory was used to optimise the ground-state geometry of the molecule using dispersion-corrected ω-B97XD functional using aug-cc-pVDZ basis sets, from which frontier molecular orbitals were studied. This study gave a myriad of information about the electronic properties and descriptors that are well enough to predict the bioactivity of the molecule. Electronic excitations between different energy levels, resulting from the interaction between the electrons and electromagnetic radiation, were analysed using time-dependent density functional theory with CAM-B3LYP functional. Numerous parameters like Fukui, ALIE and MESP provided an ample amount of information about the reactivity preferences of the molecule. Molecular docking studies predicted the biological activity of the molecule and its possible use as an anti-depressant. As it was found to show biological activity, its liquid-state behaviour in different solvents was mapped using molecular dynamics simulations.

Detailed spectra, electronic properties, qualitative non-covalent interaction analysis, solvatochromism, docking and molecular dynamics simulations in different solvent atmosphere of cenobamate

Hybrid and bioactive cocrystals of pyrazinamide with hydroxybenzoic acids: Detailed study of structure, spectroscopic characteristics, other potential applications and noncovalent interactions using SAPT

Synthesis and spectroscopic study of three new oxadiazole derivatives with detailed computational evaluation of their reactivity and pharmaceutical potential

Conformational Analysis, Spectroscopic Insights, Chemical Descriptors, ELF, LOL and Molecular Docking Studies of Potential Pyrimidine Derivative with Biological Activities

B. J. Mohan

Papers

Synthesis and spectroscopic study of three new oxadiazole derivatives with detailed computational evaluation of their reactivity and pharmaceutical potential

Conformational Analysis, Spectroscopic Insights, Chemical Descriptors, ELF, LOL and Molecular Docking Studies of Potential Pyrimidine Derivative with Biological Activities