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

• Structural investigation of Thiadiazole-triazine derivative using crystal X-ray diffraction technique. • C-H…O and C-H…N and π…π interactions are studied. • HOMO-LUMO and MEP analysis helped to understand the physical properties of the molecule. • The nature of non-covalent bonding characteristics were revealed by the NCI analysis. • Molecular docking analysis has been performed to check the binding affinity of the molecule towards SARS-CoV2 protein. 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.