Structure-based assortment of herbal analogues against spike protein to restrict COVID-19 entry through hACE2 receptor: An in-silico approach

On-going global pandemic COVID-19 has spread all over the world and led to more than 1.97 million deaths till date. Natural compounds may be useful protecting health in this perilous condition. Mechanism of shuttle entry SARS-COV-2 virus is by interaction with viral spike protein human angiotensin-converting enzyme-2 (ACE-2) receptor. To explore potential natural therapeutics, 213 important phytochemi-cals nine medicinal plants Aconitum heterophyllum, Cassia angustifolia, Cymbopogon flexuosus, martinii, Nux vomica, Phyllanthus urinaria, Swertia chirayita, Justicia adhatoda, Vetiveria zizanioides were selected for in-silico molecular docking against compared recently prescribed drug chloroquine, ramdesivir, lopinavir hydroxychloroquine. Results revealed that rhamnocitrin P. 1,5-dihydroxy-3,8-dimethoxyxanthone S. chirayita laevojunenol V. potentially binds receptor binding site glycoprotein robustly destabilized RBD-ACE-2 It was also found laevojunenol, rhamnocitrin, quali?ed criteria drug-likeness as per Lipinski rule. After attachment phytochemical a?nity later towards ACE-2 minimized e?ect superior. Hence, zizanioides, are therapeutic molecules SARS-COV-2, which upon changes therefore restrict into a cell. Subsequent clinical validation needed con?rm these phytochemicals drugs combat COVID-19.