Antifungal Activity of Phenyl Derivative of Pyranocoumarin from Psoralea corylifolia L. Seeds by Inhibition of Acetylation Activity of Trichothecene 3-O-Acetyltransferase (Tri101)

Table 4

IFD results of ligand PDP and native ligand ZBA with the target protein trichothecene 3-O-acetyltransferase.

Sl. no.	Ligand name	Docking score	Glide energy kcal/mol	Hydrogen bond D–H⋯A	Distance Å
(1)	Phenyl derivative of pyranocoumarin (PDP)	−7.19	−45.78	(TYR 413)O–H⋯O; (TYR 413)O–H⋯O; (ARG 402)N–H⋯O	3.03; 3.33; 3.06
(2)	Native ligand ZBA	−7.79	−48.81	O–H⋯N(HIS 156); (TYR 413)O–H⋯O	2.67; 2.89