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 Ramalingam, Murugavel Kuppusamy, Sivakumar Sambandam, Mouna Medimagh, Oluwatoba Emmanuel Oyeneyin, S. Amirthaganesan, Noureddine Issaoui, Nathanael Damilare Ojo
Abstract
) 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.
Topics & Concepts
ChemistryCarboxylateDensity functional theoryIsopropylCrystallographyCovalent bondStereochemistryMoleculeDelocalized electronHOMO/LUMOComputational chemistryMedicinal chemistryOrganic chemistrySynthesis and biological activityComputational Drug Discovery MethodsNonlinear Optical Materials Research