Cinnamamide Derivatives as Anticancer Agent: Study of Molecular Docking, Molecular Dynamic Simulation, and ADMET Properties

Abstract

Cinnamamide has been known to have many prospect activities such as anti-inflammatory, antitubercular, anti-melanogenic, antitubulin, antidepressant, and anticancer.As an anticancer, there are 12 derivative compounds synthesized and tested in vitro against P388 cell.This study focuses the in silico analysis to know the interaction mechanism between cinnamamide derivatives and P-glycoprotein substrate through molecular docking, molecular dynamic simulation, and ADMET properties.Molecular docking revealed that compound 10 has a lower binding energy than the others about -5.57kcal/mol and have a hydrogen bond interaction with Trp231 residue.Molecular dynamic simulation between compound 10 and the standard (ZQU) show a similar binding energy through MM-PBSA method.ADMET properties calculation show that some compounds satisfy the minimum standard parameters in ADMET properties.

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