VALENSI
Jurnal Kimia VALENSI Volume 9, No. 1, May 2023

The Virtual Screening of Flavonoid Derivatives on Progesterone, Estrogen, and HER-2 Receptor for Breast Cancer Treatment Candidate

Ade Dwi Septian (Pharmacy Study Program, Faculty of Pharmacy, Universitas Bakti Tunas Husada Jl. Cilolohan 36 Tasikmalaya, Indonesia)
Gatut Ari Wardani (Pharmacy Study Program, Faculty of Pharmacy, Universitas Bakti Tunas Husada Jl. Cilolohan 36 Tasikmalaya, Indonesia)
Richa Mardianingrum (Department of Pharmacy, Health Science Faculty, Universitas Perjuangan Tasikmalaya Jl. PETA No. 177, Indonesia)
Ruswanto Ruswanto (Pharmacy Study Program, Faculty of Pharmacy, Universitas Bakti Tunas Husada Jl. Cilolohan 36 Tasikmalaya, Indonesia)



Article Info

Publish Date
28 Jun 2023

Abstract

Cancer is defined as a disease caused by progressive and abnormal cell proliferation in the body. This condition is caused by deoxyribonucleic acid (DNA) changes, which causes cells to lose their normal function. The aim of this study is to find that flavonoid compounds have a more stable interaction than tamoxifen as anti-cancer candidates. Research has been conducted in silico with molecular docking (AutodockTools-1.5.7) and molecular dynamics of 200 flavonoid compounds. Furthermore, pharmacokinetic parameters, toxicity, and the application of the Lipinski Rule of Five were investigated. Based on molecular docking results, the compounds eriocotrin, glabrol, kaempferitrin, linarin, and narirutin have more stable interactions with lower binding energy (∆G) than tamoxifen. From the results of molecular docking, molecular dynamics, and pharmacokinetic studies, it is predicted that the kaempferitrin compound can be used as an anti-cancer candidate and does not cause toxicity through further research.

Copyrights © 2023






Journal Info

Abbrev

valensi

Publisher

Subject

Chemistry

Description

Jurnal Kimia Valensi is a biannual and peer-reviewed open access journal published by Department of Chemistry, Faculty of Science and Technology UIN Syarif Hidayatullah Jakarta. This journal covering all aspect of ...