Author: Nepolraj, Amaladoss; Shupeniuk, Vasyl I; Sathiyaseelan, Manisekar; Prakash, Nagamuthu
Title: Synthesis of new 3â€(hydroxymethyl)â€2â€phenylâ€2,3 dihydroquinolinone and inâ€silico evaluation of COVIDâ€19 main protease inhibitor Cord-id: aow5ibgb Document date: 2021_8_14
ID: aow5ibgb
Snippet: An exclusive approach towards the synthesis of novel 3â€(hydroxymethyl)â€2â€phenylâ€2,3 dihydroquinolinâ€4(1H)â€one and it's inâ€silico evaluation as inhibitor of COVIDâ€19 main protease. The oneâ€pot synthesis of an established procedure Claisen ester condensation reaction was sodium hydride mediated with intramolecular cyclization with solvent free conditions. The structures of the synthesized compound were confirmed by IR, 1H,13C NMR, and EIâ€MS spectral studies. Chemoâ€informatics
Document: An exclusive approach towards the synthesis of novel 3â€(hydroxymethyl)â€2â€phenylâ€2,3 dihydroquinolinâ€4(1H)â€one and it's inâ€silico evaluation as inhibitor of COVIDâ€19 main protease. The oneâ€pot synthesis of an established procedure Claisen ester condensation reaction was sodium hydride mediated with intramolecular cyclization with solvent free conditions. The structures of the synthesized compound were confirmed by IR, 1H,13C NMR, and EIâ€MS spectral studies. Chemoâ€informatics study showed that the compound obeyed the Lipinski's rule, PASS, Swiss ADME. Computational docking analysis was performed using PyRx, AutoDock Vina option based on scoring functions. Inâ€silico molecular docking study results demonstrated Greater binding energy and affinity to the active pocket the N3 binding site of the Coronavirus primary protease.
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