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Table 4 The relative binding-free energies (kcal/mol) obtained by Prime MM–GBSA, where MMGBSA dG Bind = Complex − Receptor – Ligand and MMGBSA dG Bind(NS) = Complex − Receptor(from optimized complex) − Ligand(from optimized complex) = MMGBSA dG Bind − Receptor Strain − Ligand Strain. NS in the table is no strain; it is the binding energy without considering for the receptor and ligand conformational changes needed for the formation of complex

From: In silico molecular docking studies and MM/GBSA analysis of coumarin-carbonodithioate hybrid derivatives divulge the anticancer potential against breast cancer

Compound MMGBSA-dG-binding energy MMGBSA-dG-bind in Coulomb MMGBSA-dG-bind(NS) MMGBSA-dG bind(NS)-Coulomb
Alpelisib − 19.9486 − 16.626 − 19.1304 − 6.18978
2f − 18.6308 − 7.17531 − 17.3177 − 7.22135
2e − 13.0734 − 0.6329 − 21.3911 − 0.3561