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Beni-Suef University Journal of Basic and Applied Sciences

Table 7 Binding free energy of protein–ligand complex using MM/GBSA calculation

From: QSAR modeling, molecular docking, dynamic simulation and ADMET study of novel tetrahydronaphthalene derivatives as potent antitubercular agents

Code

0 ns (Kcal/mol)

50 ns (Kcal/mol)

100 ns (Kcal/mol)

Averege (Kcal/mol)

Protein-THN RD9 complex

 − 31.57

 − 39.85

 − 34.29

 − 35.24

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