Rath Sonali, Jagadeb Manaswini, Bhuyan Ruchi
Department of Medical Research Health Sciences, IMS and SUM Hospital, Siksha 'O' Anusandhan (Deemed to be) University, Bhubaneswar 751003, India.
Department of Bioinformatics, Centre for Post Graduate Studies, Odisha University of Agriculture and Technology, Bhubaneswar 751003, India.
Genomics Inform. 2021 Dec;19(4):e46. doi: 10.5808/gi.21062. Epub 2021 Dec 31.
Moringa oleifera is nowadays raising as the most preferred medicinal plant, as every part of the moringa plant has potential bioactive compounds which can be used as herbal medicines. Some bioactive compounds of M. oleifera possess potential anti-cancer properties which interact with the apoptosis protein p53 in cancer cell lines of oral squamous cell carcinoma. This research work focuses on the interaction among the selected bioactive compounds derived from M. oleifera with targeted apoptosis protein p53 from the apoptosis pathway to check whether the bioactive compound will induce apoptosis after the mutation in p53. To check the toxicity and drug-likeness of the selected bioactive compound derived from M. oleifera based on Lipinski's Rule of Five. Detailed analysis of the 3D structure of apoptosis protein p53. To analyze protein's active site by CASTp 3.0 server. Molecular docking and binding affinity were analyzed between protein p53 with selected bioactive compounds in order to find the most potential inhibitor against the target. This study shows the docking between the potential bioactive compounds with targeted apoptosis protein p53. Quercetin was the most potential bioactive compound whereas kaempferol shows poor affinity towards the targeted p53 protein in the apoptosis pathway. Thus, the objective of this research can provide an insight prediction towards M. oleifera derived bioactive compounds and target apoptosis protein p53 in the structural analysis for compound isolation and in-vivo experiments on the cancer cell line.
如今，辣木正成为最受欢迎的药用植物，因为辣木植物的各个部分都含有潜在的生物活性化合物，可作为草药使用。辣木的一些生物活性化合物具有潜在的抗癌特性，它们在口腔鳞状细胞癌的癌细胞系中与凋亡蛋白p53相互作用。这项研究工作聚焦于从辣木中提取的选定生物活性化合物与凋亡途径中的靶向凋亡蛋白p53之间的相互作用，以检查在p53发生突变后生物活性化合物是否会诱导细胞凋亡。基于Lipinski的五规则来检查从辣木中提取的选定生物活性化合物的毒性和类药性。对凋亡蛋白p53的三维结构进行详细分析。通过CASTp 3.0服务器分析蛋白质的活性位点。分析蛋白p53与选定生物活性化合物之间的分子对接和结合亲和力，以找到针对该靶点最具潜力的抑制剂。这项研究展示了潜在生物活性化合物与靶向凋亡蛋白p53之间的对接。槲皮素是最具潜力的生物活性化合物，而山奈酚在凋亡途径中对靶向p53蛋白的亲和力较差。因此，本研究的目的可为辣木衍生的生物活性化合物以及在癌细胞系的化合物分离和体内实验的结构分析中靶向凋亡蛋白p53提供深入的预测。
