In silico screening and molecular docking of bioactive agents towards human coronavirus receptor

Abstract

Coronavirus infection has turned into pandemic despite of efforts of efforts of countries like America, Italy, China, France etc. Currently India is also outraged by the virulent effect of coronavirus. Although World Health Organisation initially claimed to have all controls over the virus, till date infection has coasted several lives worldwide. Currently we do not have enough time for carrying out traditional approaches of drug discovery. Computer aided drug designing approaches are the best solution. The present study is completely dedicated to in silico approaches like virtual screening, molecular docking and molecular property calculation. The library of 15 bioactive molecules was built and virtual screening was carried towards the crystalline structure of human coronavirus (6nzk) which was downloaded from protein database. Pyrx virtual screening tool was used and results revealed that F14 showed best binding affinity. The best screened molecule was further allowed to dock with the target using Autodock vina software. The results of docking of F14 with target using autodock vina revealed the binding affinity of-10.6. The interaction study with discovery studio visualize revealed the molecular interaction with serine, histidine, asparagine, leucine, tyrosine, lysine, isoleucine, threonine. The molecular properties of F14 were also calculated. The study helped us understand that 3-amino-2-phenylquinazolin-4(3H)-one molecule can act as a potent parent structure for treating pandemic of coronavirus. This might be an essential tool for the medicinal chemist for designing novel molecule for treatment of coronavirus infection.