The Effect of Energy Minimization on The Molecular Docking of Acetone-Based Oxindole Derivatives

<p>In silico study by molecular docking, drug discovery, and virtual screening are useful for obtaining compounds with promising biological activity. The force fields energy minimization in docking is the overall process to produce better geometry estimation ligand-receptor affinity. In this study, divide conquer algorithm based on Mikowski matrix MarvinSketch conjugate gradient of Open Babel were used minimise acetone-based oxindole derivatives indoleamine 2,3-dioxygenase 1 (IDO1). results showed that binding produced was generally than obtained Babel. visualization indicated poses hydrogen bonding, halogen bonding π-π interactions different between MarvinSketch, Babel, no minimization. revealed affects results.</p><p> </p>