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

The Potency of Alkaloid Derivates as Anti-Breast Cancer Candidates: In Silico Study

Sedin Renadi (Faculty of Pharmacy, Universitas Bakti Tunas Husada, Jl. Cilolohan No. 36, Tasikmalaya, 46115, Indonesia)
Anindita Tri Kusuma Pratita (Faculty of Pharmacy, Universitas Bakti Tunas Husada, Jl. Cilolohan No. 36, Tasikmalaya, 46115, Indonesia)
Richa Mardianingrum (Faculty of Pharmacy, Universitas Perjuangan, Jl. PETA No. 177, Tasikmalaya, 46115, Indonesia)
Ruswanto Ruswanto (Faculty of Pharmacy, Universitas Bakti Tunas Husada, Jl. Cilolohan No. 36, Tasikmalaya, 46115, Indonesia)



Article Info

Publish Date
31 May 2023

Abstract

Breast cancer is the most frequent malignancy in women worldwide. One of the target receptors for the treatment of breast cancer are estrogen, progesterone, and HER2 receptors. An alternative treatment using natural ingredients has been developed, one of which is alkaloid compounds. This study aims to determine the activity of alkaloid compounds as anti-breast cancer agents through an in-silico method. Virtual screening (AutoDock Vina), molecular docking (AutoDock Tools), molecular dynamics (Desmond), scanning Lipinski's rule of five, as well as pharmacokinetic and toxicity parameters, were performed. The results of virtual screening, molecular docking, and molecular dynamics show that the compounds daurisoline, solasodine, and sambutoxin have stable interactions with the HER2 receptor, with the lowest values of RMSD (Root Mean Square Deviation) and RMSF (Root Mean Square Fluctuation) compared to other compounds. Based on the results of the study conducted, it was shown that daurisoline, solasodine, and sambutoxin were predicted to be used as anti-HER2 candidates for the treatment of breast cancer.

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 ...