The Prime MM-GBSA module in the Schrodinger software was employed to determine the free energy associated with the binding of ligands to a protein. Which is determined by the following equation:
where ΔE is the free binding energy, Ec is the target/ligand complex energy, ER is the receptor energy and EL is the ligand energy. The calculations were performed using the OPLS4 force field and the VSGB solvation model [20 (link)]. MM-GBSA calculations were carried out on the highest-scoring drugs obtained from docking studies, which exhibited superior scores with three specific protein targets. To compare the results of the MM-GBSA analysis, a similar screening approach was utilized for approved inhibitors targeting CDK4/6 (abemaciclib) and aromatase (letrozole).
where ΔE is the free binding energy, Ec is the target/ligand complex energy, ER is the receptor energy and EL is the ligand energy. The calculations were performed using the OPLS4 force field and the VSGB solvation model [20 (link)]. MM-GBSA calculations were carried out on the highest-scoring drugs obtained from docking studies, which exhibited superior scores with three specific protein targets. To compare the results of the MM-GBSA analysis, a similar screening approach was utilized for approved inhibitors targeting CDK4/6 (abemaciclib) and aromatase (letrozole).
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