National Centre for Sustainable Coastal Management, Ministry of Environment, Forest and Climate Change, Anna University Campus, Chennai, India.
Department of Biotechnology, School of Engineering and Technology, Sharda University, Greater Noida, India.
J Biomol Struct Dyn. 2022 Mar;40(4):1490-1502. doi: 10.1080/07391102.2020.1828173. Epub 2020 Sep 30.
Gallic acid (PubChem CID: 370) and quercetin (PubChem CID: 5280343) are major phenolic compounds in many mangrove plants that have been related to health cure. In the present study, the active fractions namely gallic acid ( and quercetin ( were isolated from the methanolic extract of leaves of in a Tropical mangrove ecosystem of Andaman and Nicobar Island (ANI), India. The chemical structures were determined by spectroscopic analysis: Fourier-Transform Infrared spectroscopy (FT-IR), H, C Nuclear Magnetic Resonance (NMR) spectroscopy, and High-resolution mass spectrometry (HRMS). The anticancer activity of isolated compounds ( and ( were evaluated by assays against two human cancer cell lines namely, HeLa (Cervical) and MDA-MB231 (Breast) cancer cells revealed that IC values of gallic acid (HeLa: 4.179197 ± 0.45 µg/ml; MDA-MB231: 80.0427 ± 0.19 µg/ml at 24 h) and quercetin (HeLa: 99.914 ± 0.18 µg/ml; MDA-MB231: 18.288382 ± 0.12 µg/ml at 24 h), respectively. Antioxidant properties of gallic acid () and quercetin () are found to be IC value of 0.77 ± 0.41 µg/ml and 1.897 ± 0.81 µg/ml, respectively. Molecular docking results explained that gallic acid () and quercetin () showed estimated binding free energy () of -5.4 and -6.9 kcal/mol towards drug target Bcl-B protein, respectively. The estimated inhibition constant () for these two molecules are 110 and 8.75 μM, respectively. The MD simulation additionally supported that quercetin molecule is significantly improved the structural stability of Bcl-B protein. The present study provides key insights about the importance of polyphenols, and thus leads to open the therapeutic route for anti-cancer drug discovery process.Communicated by Ramaswamy H. Sarma.
没食子酸（PubChem CID：370）和槲皮素（PubChem CID：5280343）是许多红树林植物中的主要酚类化合物，与健康治疗有关。在本研究中，从印度安达曼和尼科巴群岛（ANI）热带红树林生态系统的叶子甲醇提取物中分离出活性部分，即没食子酸（和槲皮素（。通过光谱分析确定化学结构：傅里叶变换红外光谱（FT-IR）、H、C 核磁共振（NMR）光谱和高分辨率质谱（HRMS）。对分离得到的化合物（和（的抗癌活性进行了评估，结果表明，对两种人类癌细胞系（宫颈癌细胞系 HeLa 和乳腺癌细胞系 MDA-MB231）的抑制活性表明，没食子酸（HeLa：4.179197±0.45μg/ml；MDA-MB231：80.0427±0.19μg/ml）和槲皮素（HeLa：99.914±0.18μg/ml；MDA-MB231：18.288382±0.12μg/ml）的 IC 值分别为 24 h。没食子酸（）和槲皮素（）的抗氧化性质分别为 IC 值 0.77±0.41μg/ml 和 1.897±0.81μg/ml。分子对接结果表明，没食子酸（）和槲皮素（）与药物靶标 Bcl-B 蛋白的结合自由能（）分别为-5.4 和-6.9 kcal/mol。这两个分子的估计抑制常数（）分别为 110 和 8.75 μM。MD 模拟进一步表明，槲皮素分子显著提高了 Bcl-B 蛋白的结构稳定性。本研究提供了关于多酚重要性的关键见解，从而为抗癌药物发现过程开辟了治疗途径。由 Ramaswamy H. Sarma 交流。
