In-silico studies of 3-tert-butyl-7-[2-phenyl ethenyl]-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4] triazin-4-one as a Potential SARS-CoV-2 Inhibitor: Insights from an experimental and computational approach

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL Journal of Molecular Structure Pub Date : 2025-02-21 DOI:10.1016/j.molstruc.2025.141356

Chandra , T.N. Lohith , B.H. Gayathri , Mehran Feizi-Dehnayebi , Karthik V． , Shamantha Kumar , K. Divya , M.A. Sridhar , M. Mahendra , Ghodsi Mohammadi Ziarani

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引用次数: 0

Abstract

The novel thiadiazole-triazine derivative 3-tert-butyl-7-[2-phenyl ethenyl]-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4] triazin-4-one (TCA1) has been synthesized and characterized spectroscopically. The molecular structure of the compound has been determined by single crystal X-ray diffraction (XRD) study. Hirshfeld surface analysis was carried out to know the various non-covalent interactions present in the crystal. Also, density functional theory (DFT) calculations were performed to explore the electronic properties of the molecule and various physicochemical properties of the compound (TCA1), which were correlated well with the results finding from XRD. Frontier molecular orbitals (FMO) analysis, Molecular Electronic Potential (MEP), and quantum chemical reactivity analyses have been performed. Further, Molecular docking analysis was carried out to elucidate the binding ability of TCA1 with Omicron version of SARS-COV-19 spike protein. The binding efficacy of TCA1 with the molecular targers was compared with that of remdesivir (SARS-CoV-2). The molecular docking study was validated by molecular dynamics simulation study of Omicron version of SARS-COV-19 spike protein.

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来源期刊

Journal of Molecular Structure 化学-物理化学

CiteScore

7.10

自引率

15.80%

发文量

2384

审稿时长

45 days

期刊介绍： The Journal of Molecular Structure is dedicated to the publication of full-length articles and review papers, providing important new structural information on all types of chemical species including: • Stable and unstable molecules in all types of environments (vapour, molecular beam, liquid, solution, liquid crystal, solid state, matrix-isolated, surface-absorbed etc.) • Chemical intermediates • Molecules in excited states • Biological molecules • Polymers. The methods used may include any combination of spectroscopic and non-spectroscopic techniques, for example: • Infrared spectroscopy (mid, far, near) • Raman spectroscopy and non-linear Raman methods (CARS, etc.) • Electronic absorption spectroscopy • Optical rotatory dispersion and circular dichroism • Fluorescence and phosphorescence techniques • Electron spectroscopies (PES, XPS), EXAFS, etc. • Microwave spectroscopy • Electron diffraction • NMR and ESR spectroscopies • Mössbauer spectroscopy • X-ray crystallography • Charge Density Analyses • Computational Studies (supplementing experimental methods) We encourage publications combining theoretical and experimental approaches. The structural insights gained by the studies should be correlated with the properties, activity and/ or reactivity of the molecule under investigation and the relevance of this molecule and its implications should be discussed.