Centre for Plant Molecular Biology and Biotechnology, Tamil Nadu Agricultural University, Coimbatore, TN, India.
Department of Agricultural Microbiology, Tamil Nadu Agricultural University, Coimbatore, TN, India.
J Biomol Struct Dyn. 2023;41(24):15446-15459. doi: 10.1080/07391102.2023.2188952. Epub 2023 Mar 11.
L., a well-known medicinal plant with rich source of bioactive compounds, is widely used in several therapeutics. The present study was performed to scrutinize the anti-cancer potential of compounds petiole by means of studies, purification of 4-Allylbenzene-1,2-diol from petioles and assessing its cytotoxicity on bone cancer metastasis. Subsequent to SwissADME screening, 4-Allylbenzene-1,2-diol and Alpha terpineol were chosen for molecular docking together with eighteen approved drugs against fifteen important bone cancer targets accompanied with molecular dynamics simulation studies. 4-Allylbenzene-1,2-diol was found to be multi-targeting, interacted effectively with all targets, particularly exhibited good stability with MMP9 and MMP2 during molecular dynamics simulations and Molecular Mechanics- Generalized Born and Surface Area (MM-GBSA) analysis using Schrodinger. Later, the compound was isolated, purified and the cytotoxicity studies on MG63 bone cancer cell lines confirmed the cytotoxicity nature (75.98% at 100 µg/ml concentration). The results demonstrated the compound as a matrix metalloproteinase inhibitor, and therefore 4-Allylbenzene-1,2-diol may possibly be prescribed in targeted therapy for alleviating the bone cancer metastasis upon further wet lab experimental validations.Communicated by Ramaswamy H. Sarma.
L. 是一种药用植物，具有丰富的生物活性化合物资源，被广泛应用于多种治疗方法中。本研究旨在通过研究、从叶柄中纯化 4-烯丙基苯-1,2-二醇，并评估其对骨癌转移的细胞毒性，来探究其抗癌潜力。在 SwissADME 筛选之后，选择了 4-烯丙基苯-1,2-二醇和α-萜品醇与 18 种已批准的药物一起进行分子对接，针对 15 个重要的骨癌靶点进行研究，并进行了分子动力学模拟研究。4-烯丙基苯-1,2-二醇具有多靶向性，能与所有靶点有效相互作用，特别是在分子动力学模拟和使用 Schrodinger 的分子力学-广义 Born 和表面积（MM-GBSA）分析中，与 MMP9 和 MMP2 表现出良好的稳定性。随后，对该化合物进行了分离和纯化，并在 MG63 骨癌细胞系中进行了细胞毒性研究，证实了其具有细胞毒性（在 100µg/ml 浓度下为 75.98%）。结果表明，该化合物为基质金属蛋白酶抑制剂，因此 4-烯丙基苯-1,2-二醇可能在进一步的湿实验室实验验证后，被用于针对骨癌转移的靶向治疗。
