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Computational studies of drugs for possible action against Covid-19 infections

机译:对Covid-19感染可能采取的药物的计算研究

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SARS-Cov-2 has emerged highly contagious viral infections so far and posed a global threat with significant human casualties and severe economic losses. There is urgent demand to develop rational therapies to control the drastic spread of the virus. Although there is no specific regimens are available to combat this pandemic situation so far. An attempt was made to perform Insilco studies of drugs applicable to respiratory tract infections with crucial SARS-COV-2 main protease (M-pro) enzyme. Insilco docking study was performed with Molegro Virtual Docker 5.5 on number of available medications of different categories specified for respiratory tract infections.Result indicates that Azithromycin, Dexamethasone and Remdesivir are highly effective and mainly interacted with key amino acid residues with hydrogen bonds and displayed excellent docking score -133, -141 and -153 kcal/mole respectively. This study advocates the possible use Azithromycin, Dexamethasone and Remdesivir drugs in combination to battle this pandemic condition. Further, this study will provide rationalized drugs and target for further in vitro and in vivo studies of SARS-CoV-2, new insights for those drugs currently ongoing clinical studies, and also possible new strategies for drug repositioning to treat SARS-CoV-2 infections.
机译:到目前为止,SARS-COV-2已经出现了高度传染性的病毒感染,并构成了全球威胁,具有重要人类伤亡和严重的经济损失。迫切需要制定理性疗法以控制病毒的激烈差异。虽然目前没有具体的方案可以打击这种大流行情况。尝试进行适用于具有至关重要的SARS-COV-2主要蛋白酶(M-Pro)酶的呼吸道感染的药物的Insilco研究。在呼吸道感染指定的不同类别的可用药物数量的Molegro虚拟Docker 5.5上进行了Insilco对接研究。结果表明氮霉素,地塞米松和雷代肽具有高效,主要与氢键有氢键的关键氨基酸残基相互作用,并显示出优异的对接分别得分-133,-141和-153 kcal / molle。本研究倡导可能使用阿奇霉素,地塞米松和雷代肽药物组合以使这种大流行病。此外,该研究将提供合理化的药物和靶向体外和体内研究SARS-COV-2,对目前正在进行的临床研究的那些药物的新见解,以及对治疗SARS-COV-2的药物重新定位的新策略感染。

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