Table 10 List of the docked candidates with their docking score and amino acid interaction with forth FNIII domain (2CRM).

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

− 18.1877

Ser61, Asn62, Phe87, Glu59, Gly60, Asn83, Cys86, Phe87, Tyr88

5H

− 17.5364

Ser61, Asn62, Glu59, Gly60, Ser61, Asn62, Cys86, Phe87

5J

− 16.1362

Glu59, Ser61, Asn62, Gly60, Cys86, Phe87

5D

− 16.0819

Ser61, Asn62, Glu59, Gly60, Ser61, Cys86, Phe87, Tyr88

5E

− 13.1248

Ser61, Asn62, Phe87, Glu59, Gly60. Cys86

5F

− 12.7543

Asn62, Phe87, Glu59, Gly60, Asn62, Cys86, Phe87

5A

− 12.3431

Ser61, Phe87, Glu59, Gly60, Asn62, Cys86, Phe87

5I

− 10.8640

Ser61, Phe87, Glu59, Gly60, Ser61, Asn62, Phe87

  1. Amino acids in bold represents hydrogen bonding, and without bole represent van der Waals interactions.
Back to article page