Skip to main content
AMB Express

Table 3 Binding free energy calculation using MMGBSA approach

From: Asiaticoside A for the modulation of 1-TbAd- a potential target and ligand for extensive drug resistance Mycobacterium tuberculosis

Compound

MMGBSA-∆G-binding energy (Kcal/mol)

MMGBSA-∆G-Coulomb energy (Kcal/mol)

MMGBSA-∆GHbond (Kcal/mol) (Kcal/mol)

MMGBSA-∆G Lipophillic energy (Kcal/mol)

∆GPacking (Kcal/mol) (Kcal/mol)

∆Gvander waal energy (Kcal/mol) (Kcal/mol)

ASA

− 90.07

− 33.45

− 3.45

− 65.52

− 5.37

− 66.47

Rifampin

− 82.88

− 54.33

− 4.07

− 59.78

− 3.88

− 52.38

Back to article page