Molecular docking and ADMET studies on searching potential inhibitors from Flavonoids derivates for Sars-Cov-2

Abstract

• In December 2019, a pneumonia outbreak of unknown etiology has been erupted in the city of Wuhan (China). The new coronavirus firstly known as 2019-nCoV, then officially identified as sars-cov-2 still exponentially spreading and growing in all over the world. The virus reaches the lungs through the receptors of angiotensin-converting enzyme 2 (ACE2). Among all proposed treatment related to infections of coronavirus, the flavonoid derivatives are suggested to be alternative therapies in the fight against Covid-19. This research aims to determine the components of natural origin can prevent infection with coronavirus. The molecular docking is applied to explore the binding mode between 54 flavonoids and chloroquine with the (ACE2) receptor. five among 54 components have showed high total score. Afterward, the binding mode of the five selected molecules were further analyzed and detailed. Moreover, these five inhibitors were tested for their ADMET properties and drug-like properties. These findings could be useful for searching new inhibitors against the coronavirus.