分子对接和理化性质研究已被运用于1,3-苯并(1,4)-二氧杂苯标记的达卡巴嗪衍生物作为一种抗癌药物的研究。
Molecular docking and physicochemical studies of 1,3-benzodioxole tagged Dacarbazine derivatives as an anticancer agent.
发表日期:2023 Dec
作者:
Sonaxi Kharb, Sangeeta Yadav, Anshul Singh, Anjana Sarkar, Ravi Tomar
来源:
Cell Death & Disease
摘要:
癌症是全球最主要的死因,尽管治疗方面取得了巨大进展,但仍然是一种棘手的疾病。本研究以1,3-苯并二氧杂环庚烷-标记的达卡巴嗪衍生物作为微管抑制剂,以控制癌细胞的增殖,因为微管在细胞增殖中起到了重要的作用。对微管蛋白进行了分析,并通过各种蛋白质验证工具对其结构进行了验证。利用分子对接软件HEX 8.0 CUDA和AutoDock Vina检查了1,3-苯并二氧杂环庚烷基达卡巴嗪-标记衍生物与微管蛋白结合的潜力。瑞士ADME在线Web服务器和pkCSM用于研究化合物的药代动力学和药理学特性。对接分析和ADME研究显示化合物1和2与微管蛋白结合效果显著,并显示出潜在的抗癌药物特性。
Cancer, the biggest cause of death globally, remains a tough illness despite enormous advances in therapy. In the present study, 1,3-benzodioxole-tagged dacarbazine derivates were investigated as microtubule inhibitors in order to control cancer as microtubules are involved in cell proliferation. The tubulin protein was analyzed and its structure was validated by various protein validation tools. The binding potential of 1,3-benzodioxole-based dacarbazine-tagged derivatives with tubulin was checked using molecular docking software HEX 8.0 CUDA and AutoDock Vina. Swiss ADME online Web server and pkCSM are used for studying pharmacokinetic and pharmacological studies of compounds. The docking analysis ADME studies displayed that Compounds 1 and 2 bind effectively with the tubulin protein and showed potential properties to use as a potent anticancer drug.