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All Journal Indonesian Journal of Pharmaceutical Science and Technology
Rahmawati Rahmawati
Departemen Kimia Farmasi Analisis, Jurusan Farmasi, Fakultas MIPA, Universitas Garut, Garut - Indonesia
Computer Science & IT Medicine & Pharmacology

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Molecular Docking Study of Anthocyanidin Compounds Against Epidermal Growth Factor Receptor (EGFR) as Anti-Lung Cancer Riska Prasetiawati; Meilia Suherman; Benny Permana; Rahmawati Rahmawati
Indonesian Journal of Pharmaceutical Science and Technology Vol 8, No 1 (2021)
Publisher : Indonesian Journal of Pharmaceutical Science and Technology

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24198/ijpst.v8i1.29872

Abstract

It is presumed that antiproliferative activity of anthocyanidin has interaction with Epidermal Growth Factor Receptor (EGFR) which has effect on lung cancer cell growth. This study aimed to observe the interaction between anthocyanidin and EGFR and to find out prediction, absorption, distribution activities as well as anthocyanidin toxicity compared to Gefitinib, an EGFR inhibitor. All test compounds were optimized with Autodock Tools®, then molecular docking simulations and predictions of absorption, distribution and toxicity were carried out. Malvidin was stated to meet the Lipinski's Rule of Five, indicating good bioavailability. Result of molecular docking simulation showed that malvidin had better affinity against EGFR than Gefitinib. Molecular docking visualization result showed that malvidin had interaction with amino acid residue such as Met793, Gln791, Leu718, Thr854, Asp855 and Lys745. Absorption and distribution predictions included percentage scores of Human Intestinal Absorption (HIA), human colon adenocarcinoma (Caco-2), and Plasma Protein Binding. Toxicity test revealed that malvidin was mutagenic compound but not carcinogenic one. The findings indicated that malvidin was potential to be an anti lung cancer candidate through EGFR inhibition.Keywords: Antiproliferative, Anthocyanidin, Epidermal Growth Factor Receptor, Molecular Docking
Co-Authors Benny Permana Meilia Suherman Riska Prasetiawati