从印度药用植物中寻找结直肠癌的黏附激酶抑制剂-一种计算机方法

Dr. P Ravikumar Head, P. Srivedha, V. Umabarathi, B. Muhilan, P. Ravikumar
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引用次数: 0

摘要

结直肠癌是世界上最常见的恶性肿瘤之一。身体细胞不受控制的生长会导致癌症。大肠癌是癌症导致死亡的主要原因之一。本研究旨在从印度药用植物中寻找抗结直肠癌(CRC)的潜在植物化合物。从PDB数据库中检索目标蛋白的三维结构。植物化合物的三维结构是通过IMPPAT、PubChem和Duke博士的数据库获得的。使用SwissADME测试了所有植物化合物的利平斯基五法则。对接研究使用PyRx进行,结果使用Discovery Studio 2021进行分析。结果表明,Pamoic acid、Fernenol和dioosgenin的结合亲和力分别为-9.7、-9.4和-9.1 Kcal/mol。对相互作用最好的植物化合物进行了毒性研究,结果表明这些化合物的毒性非常小。本研究认为,花楸花中的Pamoic酸、黄蒿中的fenenol和龙葵中的薯蓣皂苷元具有潜在的治疗结直肠癌的药物作用。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Finding Focal Adhesion Kinase Inhibitors from Indian Medicinal Plants for Colorectal Cancer- An In-silico Approach
Colorectal cancer is one of the most frequent malignancies worldwide. An uncontrolled growth of the body’s cells can lead to cancer. Cancer of the large intestine (colon) is one of the main causes of death due to cancer. The present study was designed to find the potential phytocompounds from Indian medicinal plants against Colorectal cancer (CRC) using in silico studies. The 3D structure of the target protein was retrieved from the PDB database. The 3D structure of phytocompounds was obtained using IMPPAT, PubChem and Dr. Duke’s database. The Lipinski rule of five for all the phytocompounds was tested using SwissADME. The docking studies were performed using PyRx, and the results were analyzed using Discovery Studio 2021. From the results, the phytocompounds Pamoic acid, Fernenol, and Diosgenin showed very good binding affinity like -9.7, -9.4, and -9.1 Kcal/mol, respectively. Toxicity studies were done for the best-interacted phytocompounds, and the results showed that the compounds had very less toxicity. The present study concludes that Pamoic acid from Catharanthus roseus, Fernenol from Artemisia vulgaris, and Diosgenin from Solanum nigrum has the potential ability to act as a drug for treating colorectal cancer (CRC).
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