印度罗望子冠状病毒抑制活性研究

K. Danao, Ruchi Shivhare, Deweshri Nandurkar, Vijayshri Rokde, U. Mahajan
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摘要

SARS-COVID-19是一种传染病,病原体是卡罗尼病毒。世卫组织于2020年11月3日向全世界宣布了此次大流行。COVID-19是世卫组织宣布的全球大流行传染病。有必要为康复找到合适的药物。本研究采用分子对接方法对罗望子植物成分的抗新冠病毒活性进行预测。采用分子对接技术,借助PyRx虚拟筛选软件,搜索印度稻植物成分与晶体结构SARS-CoV-2酶(PDB ID: 6LU7)的结合模式,研究印度稻植物成分的氨基酸相互作用及其抑制潜力。此外,我们还利用SwissADME和pkCSM在线服务器对籼稻的植物成分进行了药代动力学和毒理学研究。结果表明,与favipiravir (-5.2 kcal/mol)相比,芹菜素(-7.8 kcal/mol)、表儿茶素(-7.1 kcal/mol)和杉木素(-7.5 kcal/mol)的结合能最好。这些植物成分暴露出可能与氨基酸残基相互作用,导致对SARS-CoV-2酶(PDB ID: 6LU7)的抑制作用。此外,ADMET研究表明,药代动力学和毒理学参数在可接受的范围内。硅片研究表明,籼稻的植物化学物质对SARS-CoV-2酶(PDB ID: 6LU7)具有良好的抑制效果。此外,印度梭菌的传统益处是临床治疗和药物发现。
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Coronavirus Inhibitory Activity of Tamarind Indica
SARS-COVID-19 is an infectious disease, the causative agent Caroni virus. WHO announced the pandemic on 3rd November 2020 to the whole world. Severe Acute Respiratory Syndrome COVID-19 is an infectious disease globally declared a pandemic by WHO. There is a need to find the proper medication for recovery. The study uses the molecular docking method to predict the anti-covid activity of plant phytoconstituents of Tamarind indica. Molecular docking techniques were accomplished to search the binding pattern of plant phytoconstituents of T. indica against the crystal structure SARS-CoV-2 enzyme (PDB ID: 6LU7) with the help of PyRx virtual screening software to study the amino acid interaction and inhibitory potential of phytoconstituents of T. indica. In addition, we performed a pharmacokinetic and toxicological study of plant phytoconstituents of T. indica using SwissADME and the pkCSM online server. The phytoconstituents of Plant T. indica docking results proposed that apigenin (-7.8 kcal/mol), epicatechin (-7.1 kcal/mol) and taxifolin (-7.5 kcal/mol) show the best binding energy as compared to favipiravir (-5.2 kcal/mol). The phytoconstituents exposed promising interaction with amino acid residue, leading to an inhibitory effect against the SARS-CoV-2 enzyme (PDB ID: 6LU7). Further, ADMET studies showed that pharmacokinetics and toxicological parameters are within acceptable limits. In silico study revealed that the phytochemicals of T.indica show promising inhibitory results against the SARS-CoV-2 enzyme (PDB ID: 6LU7). Moreover, the traditional benefits of T.indica were clinical treatment and drug discovery.
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