Cinnamamide Derivatives as Anticancer Agent: Study of Molecular Docking, Molecular Dynamic Simulation, and ADMET Properties
Herlina Rasyid1,*, Firdaus1, Nunuk Hariani Soekamto1, Seniwati1, Syadza Firdausiah1, Bahrun1, Wahyu Dita Saputri2

1) Chemistry Department, Faculty of Mathematics and Natural Sciences, Hasanuddin University, Perintis Kemerdekaan 10, Makassar, South Sulawesi, Indonesia, 90245
2) National Research and Innovation Agency (BRIN), PUSPITEK, Tangerang Selatan, Banten, Indonesia 15314

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 -5.57 kcal/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.

Keywords: Cinnamamide, Anticancer, Molecular Docking, Molecular Dynamic, ADMET

Topic: Computational Chemistry and Material Sciences