Molecular Dynamics Simulation and Pharmacoinformatic Integrated Analysis of Bioactive Phytochemicals from Azadirachta indica (Neem) to Treat Diabetes Mellitus

Table 2

MMGBSA calculation by maestro application of schrodinger package software.

Protein ID	Ligand PubChem CID	Ligand name	MMGBSA dG bind score (kcal/mol)
1I44	1886	7-Deacetyl-7-oxogedunin	−41.461
1I44	122801	[1S, 2R, 4S, 10R, 11R, 16R)-6-(Furan-3-yl)-1,7,11,15-pentamethyl-5, 14-dioxo-3 oxapentacyclo [8.8.0.02, 4.02, 7.011, 16] octadec-12-en-18-yl] acetate	−48.984
1I44	102090424	Vilasinin	−53.644
1I44	101306757	Nimbidinin	−41.589
1I44	5311309 (control)	Nateglinide	−40.984