Computational investigations of physicochemical, pharmacokinetic, toxicological properties and molecular docking of betulinic acid, a constituent of Corypha taliera (Roxb.) with Phospholipase A2 (PLA2)

Table 9 Optimization parameter of phospholipase A2 (1KQU)

	Force field energy (kJ/mol)	Structure validation Z-score	RMSD of initial and final structure
Before optimization	−68,549.6	−0.1	0.363
After optimization	−83,729.2	1.15
Difference (∆)	−15,179.6	1.25

ISSN: 2662-7671