Bhat Smitha S, Jahagirdar Sushma, Dharmashekar Chandan, Lumsangkul Chompunut, Sommano Sarana Rose, Ahmad Sheikh F, Al-Mazroua Haneen A, Azimi Iman, Shivamallu Chandan, Prasad Shashanka K
Department of Biotechnology and Bioinformatics, JSS Academy of Higher Education and Research, Mysuru, Karnataka, 570015, India.
Department of Microbiology, JSS Academy of Higher Education and Research, Mysuru, Karnataka, 570015, India.
Sci Rep. 2025 Jul 2;15(1):23033. doi: 10.1038/s41598-025-06992-w.
Lablab purpureus, a seasonal delicacy in southern India, has been employed in traditional medicinal practices to treat various ailments due to its rich phytochemical content. In this study, the crude methanolic extract of L. purpureus seeds exhibited potent antioxidant, anti-inflammatory, and cytotoxic activities. Antioxidant activity was demonstrated using the DPPH, hydroxyl radical scavenging, ferric oxide reducing and ABTS radical reducing assays, while anti-inflammatory activity was demonstrated using the RBC membrane stabilization, and protein denaturation assays. LPM exhibited significant in vitro cytotoxicity towards MCF-7 and A549 cell lines, causing apoptosis and cell cycle arrests at the S and G/M phases, respectively, as evaluated using cytometric assays. In addition, the extract exhibited minimal cytotoxicity towards normal HEK-293 cell lines. GC-MS analysis identified the presence of potential compounds in the extract. Commonly overexpressed genes-CDK1, CCNA2, CCNB1, CDC20, and BUB1B-in both the breast and lung cancers were identified from reported microarray datasets. The GC-MS-identified compounds were subjected to molecular docking against the identified proteins using Maestro, Schrodinger (v14.1). Molecular dynamics simulations were performed in an orthorhombic box, with the TIP3P solvent model using Desmond tool of Schrodinger (v14.1) to study the stability of the complexes. Ligands N-Acetyl-D-glucosamine, 4-O-β-D-galactopyranosyl-β-D-Glucopyranose and 2-(acetylamino)-2-deoxy-α-D-Galactopyranose were observed to form stable complexes, in silico with CCNB1, CDC20, and CCNA2 proteins, respectively. Thus Indicating the presence of potent anti-breast and anti-lung cancer agents in Lablab purpureus.
豆薯，是印度南部的季节性美食，因其丰富的植物化学成分，已被用于传统医学实践中治疗各种疾病。在本研究中，豆薯种子的粗甲醇提取物表现出强大的抗氧化、抗炎和细胞毒性活性。抗氧化活性通过DPPH、羟基自由基清除、氧化铁还原和ABTS自由基还原试验来证明，而抗炎活性通过红细胞膜稳定和蛋白质变性试验来证明。豆薯种子粗甲醇提取物（LPM）对MCF-7和A549细胞系表现出显著的体外细胞毒性，分别导致细胞凋亡和细胞周期在S期和G/M期停滞，这是通过细胞计数分析评估得出的。此外，该提取物对正常HEK-293细胞系表现出最小的细胞毒性。气相色谱-质谱联用（GC-MS）分析确定了提取物中潜在化合物的存在。从已报道的微阵列数据集中鉴定出乳腺癌和肺癌中常见的过表达基因——细胞周期蛋白依赖性激酶1（CDK1）、细胞周期蛋白A2（CCNA2）、细胞周期蛋白B1（CCNB1）、细胞分裂周期蛋白20（CDC20）和BUB1有丝分裂检查点蛋白B（BUB1B）。使用薛定谔公司的Maestro软件（v14.1），将GC-MS鉴定出的化合物与鉴定出的蛋白质进行分子对接。使用薛定谔公司的Desmond工具（v14.1），在正交盒中采用TIP3P溶剂模型进行分子动力学模拟，以研究复合物的稳定性。观察到配体N-乙酰-D-葡萄糖胺、4-O-β-D-吡喃半乳糖基-β-D-吡喃葡萄糖和2-（乙酰氨基）-2-脱氧-α-D-吡喃半乳糖分别与CCNB1、CDC20和CCNA2蛋白在计算机模拟中形成稳定的复合物。因此表明豆薯中存在强效的抗乳腺癌和抗肺癌药物。
