Department of chemistry, Faculty of Science, Beni-Suef University, Beni-Suef, Egypt.
Department of Pharmacy, University of Rajshahi, Rajshahi, Bangladesh.
J Biomol Struct Dyn. 2021 Jul;39(11):3855-3873. doi: 10.1080/07391102.2020.1774418. Epub 2020 Jun 11.
In this study, nine compounds were isolated, eight of them were isolated for the first time from . The biological activity of the extract, fractions and pure compounds was evaluated. The antimicrobial activity was investigated against 3 fungi species, 3 gram + ve and 3 gram -ve bacteria. The crude extract and fractions showed moderate inhibition against some of the tested microorganisms, especially the butanol fraction exhibited the maximum inhibition zone against (16 ± 0.60 mm). Cytotoxicity was evaluated against HepG-2 and MCF-7 cell lines. Hexane fraction exhibited the highest cytotoxic effect against HepG-2 and MCF-7 cell lines with an IC value of 14.3 ± 0.8 and 19.2 ± 0.7 µg/ml, respectively with compared to other fractions. The isolates were identified as octacosanoic acid (), glyceryl trilinoleate (), oleic acid (), and the epimeric mixture of saringosterols (), β-sitosterol (), glycoglycerolipid () and a mixture of kjellmanianone and loliolide () by spectroscopic analysis. Among the all tested compounds kjellmanianone and loliolide mixture exhibited significant cytotoxic activity with an IC value of 7.27 µg/ml against HepG-2 cells. The major and minor constituents of the extract and fractions were identified using GC-MS analysis. Molecular docking analysis confirmed that most of the studied compounds especially compounds 8 and 9 strongly interact with TPK and VEGFR-2 with highest binding energies supported that the high cytotoxicity of these compounds against human hepatocellular cancer in the experimental part. The energetic, geometric and topological properties of compounds 8 and 9 binding with cytosine base were computed by DFT methods. Molecular properties descriptors, bioactivity score and ADMET analysis confirmed that most of the studied compounds especially compounds 8 and 9 exhibit significant biological activities and have a better chance to be developed as drug leads. Communicated by Ramaswamy H. Sarma.
在这项研究中，分离出了 9 种化合物，其中 8 种是首次从 中分离得到的。评估了提取物、馏分和纯化合物的生物活性。对抗 3 种真菌、3 种革兰氏阳性和 3 种革兰氏阴性细菌进行了抗菌活性研究。粗提取物和馏分对一些测试的微生物表现出中等抑制作用，特别是正丁醇馏分对 （16±0.60mm）表现出最大的抑菌圈。对 HepG-2 和 MCF-7 细胞系进行了细胞毒性评价。正己烷馏分对 HepG-2 和 MCF-7 细胞系表现出最高的细胞毒性作用，IC 值分别为 14.3±0.8 和 19.2±0.7μg/ml，与其他馏分相比。通过光谱分析鉴定出的分离物为二十八烷酸（）、三油精（）、油酸（）和 saringosterol 的差向异构体混合物（）、β-谷甾醇（）、糖甘油酯（）和 kjellmanianone 和 loliolide 的混合物（）。在所测试的化合物中，kjellmanianone 和 loliolide 混合物对 HepG-2 细胞的 IC 值为 7.27μg/ml，表现出显著的细胞毒性活性。使用 GC-MS 分析鉴定了提取物和馏分的主要和次要成分。分子对接分析证实，大多数研究化合物，特别是化合物 8 和 9，与 TPK 和 VEGFR-2 强烈相互作用，具有最高的结合能，支持这些化合物在实验部分对人肝癌细胞具有高细胞毒性。通过 DFT 方法计算了化合物 8 和 9 与胞嘧啶碱基结合的能量、几何和拓扑性质。分子性质描述符、生物活性评分和 ADMET 分析证实，大多数研究化合物，特别是化合物 8 和 9，表现出显著的生物活性，并有更好的机会开发成药物先导化合物。由 Ramaswamy H. Sarma 传达。
