22-Hydroxyhopane, a novel multitargeted phytocompound against SARS-CoV-2 from Adiantum latifolium Lam

Kumar, R Pradeep; Siddique, Simna

The present pandemic disease COVID-19 demands an urgent need for more efficient antiviral drugs against SARS-CoV-2. 22-Hydroxyhopane is a bioactive triterpenoid compound with antibacterial activity, present in the leaves of Adiantum latifolium. In this study, molecular docking method revealed strong binding affinity of the compound for ten proteins essential for SARS-CoV-2 multiplication in host cells, including seven nonstructural proteins, two structural proteins and one receptor protein, with a binding energy of -7.61 to -9.82 kcal/mol and inhibition constant <1 µM. MDS and MM-PBSA analysis of the best ranked complex further confirmed the results. The targets selected include six enzymes, RNA binding protein, spike protein, membrane protein and ACE2 receptor of SARS-CoV-2. It is the first report of a natural compound from A. latifolium having multitargeted activity against SARS-CoV-2. We conclude that 22-hydroxyhopane may be used as a best source for the development of novel therapeutic drugs for COVID-19, but requires further evaluations.