A computational study on Cosmosiin, an antiviral compound from Memecylon randerianum S.M.Almeida & M.R.Almeida Lakshmi M.V., Swapna T.S.* Department of Botany, University of Kerala, Thiruvananthapuram-695581, Kerala, India *Corresponding author e-mail: swapnats@yahoo.com
Online published on 23 September, 2021. Abstract Investigations on antiviral phytochemicals and their possible treatment for viral infections are developing fast with the current emphasis on the drug development from medicinal plants. The immense use of phytomedicine had a long history among ancient people across the world. The different members of the genus Memecylon have been reported to be used by tribals for various health issues. Memecylon randerianum is a unique medicinal plant used in traditional medicine to treat bacterial and viral infections and skin disorders like herpes, chickenpox and psoriasis. The previous studies on the leaf extract of this plant have demonstrated potential pharmacological activities such as antimicrobial, antidiabetic and antioxidant properties. The preliminary phytochemical screening confirmed that the leaves are rich in valuable secondary metabolites such as flavonoids, saponins, phenols, tannins etc. Nine important bioactive compounds such as cosmosiin, apigenin, cinnamic acid, ursolic acid, rutin, isorhamnetin, gallic acid, quercetin, and catechin were identified from the leaf extract through HR-LCMS-QTOF analysis. Among these compounds, a unique compound, namely, cosmosiin showed the highest abundance. Then the molecular docking studies of cosmosiin was performed against some viral proteins such as Glycoprotein HSV-2gD (4MYV), Thymidylate synthase from varicella zoster virus (4XSC) and Covid-19 main protease (6LU7). The present study revealed that cosmosiin binds effectively to the active sites of all the three selected viral proteins with significant binding energy (greater than -7.5 kcal/mol). The drug-likeness of cosmosiin was found to be 0.59. Further studies on this plant will certainly help to derive an effective pharmaceutical drug against viral infections. Top Keywords Secondary metabolites, Antiviral compound, Pharmaceutical drug, Cosmosiin. Top |