# Cinnamamide Derivatives as Anticancer Agent: Study of Molecular Docking, Molecular Dynamic Simulation, and ADMET Properties
> Rasyid H.

URL kanonis: https://discover.unhas.ac.id/publications/cinnamamide-derivatives-as-anticancer-agent-study-of-molecular-docking-molecular
Jurnal / Konferensi: Malaysian Journal of Chemistry
Tahun terbit: 2023
DOI: https://doi.org/10.55373/mjchem.v25i5.160
ISSN: 15112292
Kuartil SJR: Q4
Citations: 1

## Authors
- Rasyid H.

## 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.

## Keywords
- Docking (animal)
- Molecular dynamics
- Chemistry
- Combinatorial chemistry
- Computational biology
- Pharmacology
- Nanotechnology
- Biochemical engineering
- Computational chemistry
- Materials science
- Biology
- Engineering
- Medicine
- Nursing

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Sumber: Discover Unhas — RIMS Universitas Hasanuddin.
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