Identification of cancer inhibitors from Hystrix brachyura bezoar extracts using LC-MS multivariate data analysis and in silico evaluation on Bcl-2, cyclin B/CDK1, VEGF and NM23-H1

Firus Khan, Al’ aina Yuhainis and Ahmed, Qamar Uddin and Khatib, Alfi and Ibrahim, Zalikha and Nipun, Tanzina Sharmin and Natto, Hatim A. and Saiman, Mohd Zuwairi and Zakaria, Zainul Amiruddin and Abdul Wahab, Ridhwan (2024) Identification of cancer inhibitors from Hystrix brachyura bezoar extracts using LC-MS multivariate data analysis and in silico evaluation on Bcl-2, cyclin B/CDK1, VEGF and NM23-H1. Boletin Latinoamericano y del Caribe de Plantas Medicinales y Aromaticas, 23 (1). pp. 41-60. ISSN 0717-7917

	PDF (Journal) - Published Version Restricted to Registered users only Download (686kB) | Request a copy
Preview	PDF (Scopus) - Supplemental Material Download (271kB) | Preview

Abstract

Hystrix brachyura bezoar is calcified undigested material found in the gastrointestinal tract known for various medicinal benefits including as an anticancer agent. However, the H. brachyura population has been declining due to its demand and is under Malaysian law protection. Therefore, present study aimed to identify bezoar anticancer active compounds through metabolomics and in-silico approaches. Five replicates of bezoar powder were subjected to extraction using different solvent ratios of methanol-water (100, 75, 50, 25, 0% v/v). Cytotoxicity and metabolite profiling using liquid chromatography-mass spectrometry were conducted. Putative compounds identified were subjected to in-silico analysis with targeted anticancer proteins namely, Bcl-2, Cyclin B/CDK1 complex, VEGF and NM23-H1. The correlation of LC-MS and cytotoxicity profile pinpointed two compounds, mangiferin and propafenone. In-silico study showed both compounds exerted good binding scores to all proteins with hydrophobic interaction dominating the ligand-protein complex binding, suggesting the ligands act as hydrophobes in the interactions.

Item Type:	Article (Journal)
Uncontrolled Keywords:	Hystrix brachyura; Anticancer; LCMS; Metabolomics; Molecular docking
Subjects:	Q Science > QD Chemistry R Medicine > RM Therapeutics. Pharmacology R Medicine > RS Pharmacy and materia medica > RS403 Materia Medica-Pharmaceutical Chemistry
Kulliyyahs/Centres/Divisions/Institutes (Can select more than one option. Press CONTROL button):	Kulliyyah of Allied Health Sciences Kulliyyah of Allied Health Sciences > Department of Biomedical Science (Effective:1st July 2011) Kulliyyah of Pharmacy Kulliyyah of Pharmacy > Department of Pharmaceutical Chemistry
Depositing User:	Dr Qamar Uddin Ahmed
Date Deposited:	03 Nov 2023 16:03
Last Modified:	07 Nov 2023 09:43
URI:	http://irep.iium.edu.my/id/eprint/107899

Actions (login required)

View Item