Synthesis, spectroscopic, topological, hirshfeld surface analysis, and anti-covid-19 molecular docking investigation of isopropyl 1-benzoyl-4-(benzoyloxy)-2,6-diphenyl-1,2,5,6-tetrahydropyridine-3-carboxylate
Arulraj RamalingamDepartment of Electrical and Computer Engineering, National University of Singapore, 117583, SingaporeMurugavel KuppusamySivakumar SambandamResearch and Development Centre, Bharathiar University, Coimbatore 641 046, Tamil Nadu, IndiaMouna MedimaghUniversity of Monastir, Faculty of Sciences, Laboratory of Quantum and Statistical Physics (LR18ES18), Monastir, 5079, TunisiaOluwatoba Emmanuel OyeneyinTheoretical and Computational Chemistry Unit, Department of Chemical Sciences Adekunle Ajasin University, Akungba Akoko, Ondo State, NigeriaS. AmirthaganesanDepartment of Chemistry, Saveetha School of Engineering, Saveetha University, Chennai, Tamil Nadu, IndiaNoureddine IssaouiUniversity of Monastir, Faculty of Sciences, Laboratory of Quantum and Statistical Physics (LR18ES18), Monastir, 5079, TunisiaNathanael Damilare OjoDepartment of Chemistry, University of Ibadan, Oyo State, Nigeria
2022en
ABI
Аннотация
) space group. The topological and Hirshfeld surface analysis revealed that covalent, non-covalent and intermolecular H-bonding interactions, and electron delocalization exist in the molecular framework. Higher binding score (-6.966 kcal/mol) of IDPC at the active site of SARS-COVID main protease compared to other proteases suggests that IDPC has the potential of blocking polyprotein maturation. H-bonding and π-cationic and interactions of the phenyl ring and carbonyl oxygen of the ligand indicate the effective inhibiting potential of the compound against the virus.
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