In silico investigation of phytoconstituents from Indian medicinal herb 'Tinospora cordifolia (giloy)' against SARS-CoV-2 (COVID-19) by molecular dynamics approach

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 M(pro)or 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, 3CL(pro)is used to study drug:3CL(pro)interactions and thus to investigate whether all or any of the main chemical constituents ofTinospora cordifolia(e.g. berberine (C20H18NO4), beta-sitosterol (C29H50O), coline (C5H14NO), tetrahydropalmatine (C21H25NO4) and octacosanol (C28H58O)) 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 inTinospora cordifolia, berberine can regulate 3CL(pro)protein's function due to its easy inhibition and thus can control viral replication. The selection ofTinospora cordifoliawas 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. Communicated by Ramaswamy H. Sarma

Automated summary

The recent emergence of the COVID-19 virus has led to a global crisis as there is currently no effective vaccine or drug available. Scientists are now exploring potential treatments, including herbal medicines, by studying the structural components and proteins of the virus. Through in silico studies and molecular docking, potential anti-viral properties of certain chemical constituents of herbal medicines are being investigated to target key enzymes of the virus and control viral replication.