Hema, A. and Chethan, B. S. and Lokanath, N. K. and Kishore, N. G. and Chethan, K. N. P. (2025) Synthesis, Structural analysis and Computational studies of two novel coumarin derivatives: An in-silico evaluation of snake venom inhibition properties. Journal of Molecular Structure, 1340. ISSN 00222860
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Two novel coumarin derivatives were synthesised by condensation of 7-aminotrifluoromethyl coumarin with 2-furoylchloride and 2-thenoylchloride. The synthesised compounds were characterized using NMR (1H and 13C) and FTIR techniques; further their structures were confirmed using single-crystal X-ray diffraction. The structural analysis reveals the planarity of the molecules, with an average dihedral angle of 4.44° and 13.63° between the fused benzene ring and five-membered ring of the coumarin moiety. Assorted supramolecular conglomerations formed due to the intermolecular interactions (C[sbnd]H…O, N[sbnd]H…O and C[sbnd]H…F) contribute substantially to the crystal packing stability. Further, it is observed that these hydrogen bonds are also responsible for the formation R22(26) supramolecular synthons in both compounds. The intermolecular interactions and their contributions were evaluated by 2D finger print plots. The structural features of the compounds were investigated through their optimized geometry, intramolecular hydrogen bonding and chemical reactivity using density functional theory with B3LYP hybrid functionals at 6–311+G(d,p) level basis set. The optimized structural parameters showed very good correlation with those determined by XRD. The time-dependent DFT calculations were carried out to analyse electronic absorption related to transitions between molecular orbitals. The findings were in good agreement with the experimental UV–visible spectra. In addition, natural bond orbitals (NBO) were performed to investigate inter/intra molecular electron delocalization and hyper conjugative interactions that contribute to the stability of the molecular structures. The analysis of charge distribution, as well as the identification of nucleophilic and electrophilic sites within the molecules, were carried out using MEP. QTAIM analyses were carried out to elucidate covalent and non-covalent interactions within the molecular system. Piqued by proximity of non-covalent interactions, the pharmacokinetic profiles of the compound were appraised using ADMET, yielding insights into prospective inhibitors and novel drug candidates. Further, in silico modelling such as molecular docking investigates the therapeutical applications of coumarin derivatives with snake venom protein [pdb: 2E3X], the interaction relents a good binding score of -8.7 kcal/mol. © 2025
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | Structural Analysis Quantum Computational Studies Docking Studies Snake venom protein inhibition |
| Subjects: | D Physical Science > Physics |
| Divisions: | Department of > Physics |
| Depositing User: | Vasantha library uom |
| Date Deposited: | 04 Dec 2025 06:16 |
| Last Modified: | 04 Dec 2025 06:16 |
| URI: | http://eprints.uni-mysore.ac.in/id/eprint/18195 |
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