论文标题
伊维菌素和强力霉素组合是针对SARS-COV-2感染的有前途的药物：一项计算研究
Ivermectin and Doxycycline Combination as a Promising Drug Candidate Against SARS-CoV-2 Infection: A Computational Study
论文作者
论文摘要
在本研究中，我们描述了如何通过使用分子对接和分子动力学（MD）模拟研究研究伊维丝网素和强力霉素的组合药物可以用作SARS-COV-2病毒的潜在抑制剂。直到现在，直到现在，就无法获得Covid-19的特定治疗方法，直到现在，医学家/科学家已经探索了各种可能性和组合药物的可能性，以进行COV-2感染的补救目的。 $ 3Cl^{pro} $是SARS-COV-2病毒的主要蛋白酶，在介导人体中的病毒复制中起着至关重要的作用。 $ 3Cl^{pro} $蛋白质可以作为有吸引力的药物靶标。在这项工作中，我们研究了药物：$ 3Cl^{pro} $互动在计算机分子对接和MD模拟方法中。常见且易于获得的抗病毒药物伊维菌素，强力霉素及其组合已被证明被证明其有效的候选物被用作针对SARS-COV-2感染的潜在候选药物。
In the present study, we have described how by using molecular docking and molecular dynamic (MD) simulation studies the combination drug of ivermectin and doxycycline can be used as a potential inhibitor for SARS-CoV-2 virus. In lieu of unavailability of specific cure of COVID-19 till now various possibilities for individual and combination drugs have been explored by the medical practitioners/scientists for the remedial purpose of CoV-2 infections. $3CL^{pro}$ is the main protease of SARS-CoV-2 virus which plays an essential role in mediating viral replication in the human body. $3CL^{pro}$ protein can serve as an attractive drug target. In this work, we have studied drug: $3CL^{pro}$ interactions by in silico molecular docking and MD simulation approaches. Common and easily available antiviral drugs ivermectin, doxycycline and their combination have been proved their valid candidature to be used as potential drug candidates against SARS-CoV-2 infections.
