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

IF 0.7 4区医学 Q4 INTEGRATIVE & COMPLEMENTARY MEDICINE

Boletin Latinoamericano y del Caribe de Plantas Medicinales y Aromaticas Pub Date : 2024-01-30 DOI:10.37360/blacpma.24.23.1.4

Al'aina Yuhainis Firus Khan, Q. Ahmed, A. Khatib, Z. Ibrahim, Tanzina Sharmin Nipun, H. A. Natto, Mohd Zuwairi Saiman, Z. Zakaria, R. A. Wahab

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引用次数: 0

Abstract

Hystrix brachyurabezoar is calcified undigested material found in the gastrointestinal tract known for various medicinal benefits including as an anticancer agent. However, the H. brachyurapopulation 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-silicostudy 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.

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利用 LC-MS 多变量数据分析和对 Bcl-2、细胞周期蛋白 B/CDK1、血管内皮生长因子和 NM23-H1 的硅学评估，从 Hystrix brachyurabezoar 提取物中鉴定癌症抑制剂

Brachyurabezoar 是胃肠道中一种未消化的钙化物质，具有多种药用价值，包括抗癌作用。然而，由于对其需求量的增加，虾夷的数量在不断减少，并受到马来西亚法律的保护。因此，本研究旨在通过代谢组学和分子内方法鉴定牛黄抗癌活性化合物。研究人员使用不同的甲醇-水溶剂比例（100、75、50、25、0% v/v）萃取了五个重复的牛黄粉末。使用液相色谱-质谱法进行了细胞毒性和代谢物分析。将鉴定出的推定化合物与目标抗癌蛋白（即 Bcl-2、细胞周期蛋白 B/CDK1 复合物、血管内皮生长因子和 NM23-H1）进行校内分析。LC-MS 与细胞毒性图谱的相关性确定了两种化合物：芒果苷和普罗帕酮。硅内研究表明，这两种化合物与所有蛋白质的结合得分都很高，配体与蛋白质复合物的结合以疏水作用为主，这表明配体在相互作用中起着疏水作用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Boletin Latinoamericano y del Caribe de Plantas Medicinales y Aromaticas PHARMACOLOGY & PHARMACY-

CiteScore

1.30

自引率

14.30%

发文量

审稿时长

6-12 weeks

期刊介绍： The Boletín Latinoamericano y del Caribe de Plantas Medicinales y Aromáticas (BLACPMA), [Latin American and Caribbean Bulletin of Medicinal and Aromatic Plants]; currently edited by the publishing house MS-Editions, is a bi-monthly international publication that publishes original peerreviewed research in the field of medicinal and aromatic plants, with nearly 20 years of experience. BLACPMA is a scientific journal that publishes two types of articles: Reviews (only in English) and Original Articles (Spanish or English), its main lines of action being agronomy, anthropology and ethnobotany, industrial applications, botany, quality and standardization, ecology and biodiversity, pharmacology, phytochemistry, pharmacognosy, regulatory and legislative aspects. While all areas of medicinal plants are welcome and the experimental approaches used can be broad and interdisciplinary; other areas of research that are not mentioned depend on the Editorial Committee for their acceptance.