Selected article for: "active site and docking energy"
Author: Nepolraj, Amaladoss; Shupeniuk, Vasyl I; Sathiyaseelan, Manisekar; Prakash, Nagamuthu
Title: Synthesis of new 3‐(hydroxymethyl)‐2‐phenyl‐2,3 dihydroquinolinone and in‐silico evaluation of COVID‐19 main protease inhibitor
  • Cord-id: aow5ibgb
  • Document date: 2021_8_14
    • ID: aow5ibgb
    Snippet: An exclusive approach towards the synthesis of novel 3‐(hydroxymethyl)‐2‐phenyl‐2,3 dihydroquinolin‐4(1H)‐one and it's in‐silico evaluation as inhibitor of COVID‐19 main protease. The one‐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 EI‐MS spectral studies. Chemo‐informatics
    Document: An exclusive approach towards the synthesis of novel 3‐(hydroxymethyl)‐2‐phenyl‐2,3 dihydroquinolin‐4(1H)‐one and it's in‐silico evaluation as inhibitor of COVID‐19 main protease. The one‐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 EI‐MS spectral studies. Chemo‐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. In‐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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