Structure-Based Virtual Screening and Molecular Dynamic Simulation Studies to Identify Novel Cytochrome bc1 Inhibitors as Antimalarial Agents

Table 3

Binding-free energy and individual energy components calculated using MM-GBSA method for cocrystallized ligands and top two virtual hits.

Compounds	Δ𝐸^eleint	Δ𝐸^vdwint	Δ𝐸^nonpolsol	Δ𝐺^elesol	Δ𝐺^asol	Δ𝐺^bele	Δ𝐺𝑏
FMX	−18.16	−53.39	−4.02	36.45	32.43	18.29	−39.10
ZINC17170092	−25.08	−69.67	−6.60	51.60	45.00	26.52	−43.15
ZINC09153263	−19.00	−61.64	−4.62	44.96	40.34	25.96	−40.30

aThe polar/nonpolar (Δ𝐸^nonpol_sol+Δ𝐺^ele_sol) contributions.
^bThe electrostatic (Δ𝐸^ele_int+Δ𝐺^ele_sol) contributions.