Molecular docking studies on phytoconstituents of kabasura kudineer-a siddha formulation on corona protease enzyme

Coronavirus has created apandemic worldwide. COVID is a type of Severe Acute Respiratory Syndrome and Middle East Respiratory Syndrome affecting numerous people. It is the most prevailing deadly situation in the world. India crossed over ۱۹ lakh cases with almost nearer to ۴۰,۰۰۰ deaths. In Tamil Nadu, an ancient Siddha system of medicine gave us hope through phytoconstituents against the coronavirus. This work compares the potentiality among herbal constituents of kabasura kudineer. Siddha formulation, kabasura kudineer comprises the herbal composition of ۱۵ plant drugs. The major ۲۵ phytoconstituents of herbal plants were chosen and predicted for their necessary molecular properties. All the ligands were docked with the main protease of COVID-۱۹ (PDB ID ۶LU۷) using Autodock ۴.۲. The binding interactions were viewed in Biovia Discovery Studio. Also, allopathy drugs Hydroxychloroquine, Remdesivir, and Favipiravir were docked for comparison. The interactions were explained comparatively. Validation of docking was also done with the N۳ ligand. About ۱۶ ligands passed the Lipinski rule of five. All the ligands showed good binding energies in the range of -۵.۰۱ and -۱۱.۴۱ kcal/mol. The inhibition constants resulted in the range of ۶.۶۲-۵۶۱.۴۹ µm. The constituents andrographolide(۳A), carvacrol(۵A), piperine (۸A), anethole(۹A), ۸-gingerol(۱۴A), and eugenol(۱۰A) from Andrographispaniculata, coleus amboinicus, piper longum, Sussurealappa, Zingiberofficianale, Syzygiumaromaticum, respectively, were analyzed to be potential inhibitors of ۶LU۷ enzyme. The phytoconstituents of the herbal plant drugs were analyzed to be effective in inhibiting the viral protease to prevent replication and maturation of the virus in the host. Therefore, herbal medicine, kabasura kudineer was significant against corona viral infection.

Keywords:

Coronavirus , Siddha medicine , Kabasura kudineer , Autodock ۴.۲ , docking validation