Table 8 List of the docked candidates with their docking score and amino acid interaction with cannabinoid receptor-Gi complex (6KPC).

From: Highly efficient synthesis of isoxazolones and pyrazolones using g-C3N4·OH nanocomposite with their in silico molecular docking, pharmacokinetics and simulation studies

Name

Docking score (kcal/mol)

Amino acid interaction

5C

− 33.9601

His95, Phe87, Phe91, His95, Ile110, Val113, Thr114, Phe183, Met265, Ser283

5J

− 21.0830

His95, Ser285, Ser90, Phe91, Phe94, Phe95, Phe106, Ile110, Phe183, Phe281

5H

− 20.8709

His95, Tyr25, Ser90, Phe91, His95, Phe106, Lys109, Ile110, Val113, Leu182, Phe183, Lys278, Phe281

5I

− 19.1381

His95, Lys109, Ser90, Phe91, Phe94, His95, Phe106, Lys109, Ile110, Val113, Phe183, Pro184

5D

− 18.0698

His95, Phe87, Phe91, Ile110, Val113, Phe183

5A

− 17.9485

His95, Ser285, Phe87, Ser90, Phe91, Phe94, His95, Phe106, Ile110, Phe183, Phe281, Ser285

5E

− 17.0277

His95, Ser90, Phe91, Phe106, Lys109, Ile110, Val113, Phe183

5F

− 12.4799

Ser90, His95, Phe87, Phe91, His95, Leu182, Phe183, Lys278, Phe281, Ala282

  1. Amino acids in bold represents hydrogen bonding, and not bold represent van der Waals interactions.
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