论文标题
通过分子动力学方法，针对SARS-COV-2（COVID-19）对印度药草'Tinospora cordifolia（Giloy）的植物成分调查
In Silico Investigation of Phytoconstituents from Indian Medicinal Herb 'Tinospora cordifolia (Giloy)' against SARS-CoV-2 (COVID-19) by Molecular Dynamics Approach
论文作者
论文摘要
Covid-19病毒的最新出现由于无法有效，确定性地与之抗衡的任何疫苗或药物无法获得，因此造成了全球危机。自然，科学家探索了不同的可能性（包括已知治疗意义的草药）。由于Covid-19的结构成分（蛋白质）已经表征，因此尤其是草药的系统科学研究（从计算机研究开始），通常是任何药物。 COVID-19病毒的主要蛋白酶是$ \ rm {m^{pro}} $或$ \ rm {3cl^{pro}} $，它是一个关键的COV酶，也是有吸引力的药物靶标，因为它在调解病毒复制和转录中起着关键作用。在本研究中，$ \ rm {3cl^{pro}} $用于研究药物：3Clpro的相互作用，因此研究了tinospora cordifolia的全部或任何主要化学成分（例如，Berberine $ \ rm \ rm \ rm {c_ {20} h_ {20} h_ {18} no_} $ \ rm {（c_ {29} h_ {50} o）} $，胆碱$ \ rm {（c_ {5} h_ {14} no）} $，tetrahydropalmatine $ \ rm \ rm \ rm \ rm {（c_ {21} h_ {21} h_ {25} $ \ rm {（c_ {28} h_ {58} o））} $可以用作针对SARS-COV-2的抗病毒药物。使用网络药理学工具进行的计算机研究，包括分子动力学在内的分子对接表明，在Tinospora cordifolia中所有考虑的植物化学物质中，berberine可以调节$ \ rm {3cl^{pro}} $蛋白质的功能，因此易于抑制和控制病毒性。 tinospora cordifolia的选择是由众所周知，其主要成分负责各种抗病毒活性以及黄疸，风湿病，糖尿病等的事实。
The recent appearance of COVID-19 virus has created a global crisis due to unavailability of any vaccine or drug that can effectively and deterministically work against it. Naturally, different possibilities (including herbal medicines having known therapeutic significance) have been explored by the scientists. The systematic scientific study (beginning with in silico study) of herbal medicines in particular and any drug in general is now possible as the structural components (proteins) of COVID-19 are already characterized. The main protease of COVID-19 virus is $\rm{M^{pro}}$ or $\rm{3CL^{pro}}$ which is a key CoV enzyme and an attractive drug target as it plays a pivotal role in mediating viral replication and transcription. In the present study, $\rm{3CL^{pro}}$ is used to study drug:3CLpro interactions and thus to investigate whether all or any of the main chemical constituents of Tinospora cordifolia (e.g., berberine $\rm{(C_{20}H_{18}NO_{4})}$, $β$-sitosterol $\rm{(C_{29}H_{50}O)}$, choline $\rm{(C_{5}H_{14}NO)}$, tetrahydropalmatine $\rm{(C_{21}H_{25}NO_{4})}$ and octacosanol $\rm{(C_{28}H_{58}O))}$ can be used as an anti-viral drug against SARS-CoV-2. The in silico study performed using tools of network pharmacology, molecular docking including molecular dynamics have revealed that among all considered phytochemicals in Tinospora cordifolia, berberine can regulate $\rm{3CL^{pro}}$ protein's function due to its easy inhibition and thus can control viral replication. The selection of Tinospora cordifolia was motivated by the fact that the main constituents of it are known to be responsible for various antiviral activities and the treatment of jaundice, rheumatism, diabetes, etc.
