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The emergence of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) that causes coronavirus disease (Covid-19) pandemic has made it a universal health difficulty in both developed and developing countries, spreading fears, uncertainties and death. Worldwide, the disease is skyrocketing, spinning from a total of 124, 719 cases in 118 countries on March 12, 2020 to a high of 1,004,336 cases in 204 countries on April 2, 2020. Out of the 1,004,336 confirmed cases, 704,570 (95%) are categorized as mild cases 37,710 (5%) serious cases 51,556 deaths while 210,500 have recovered. SARS-CoV-2 belongs to beta coronavirus; usually these viruses form a polypeptide after genome transcription that needs to be cleaved enzymatically in order to produce non-structural proteins, this process is only possible with synergistic functions of Main protease or 3-chymotrypsin-like protease (3CLpro) and Papain-like protease (PLpro). Inhibiting these proteases will in no doubt interfere with replication and subsequent release of viral progenies. The current in silico study was performed to predict the possibility of 7 phytochemicals from Carica papaya as potential inhibitors of Covid-19 proteases and RNA dependent RNA polymerase. The protein structures and ligands were downloaded from RCSB Protein data bank (pdb) and PubChem respectively. The qualitative assessment of physicochemical properties, liphopilicity, water solubility, medicinal chemistry, drug likeness and ADMET were predicted virtually using swissadme. Molecular docking analysis showed that kaempferol, quercetin have good binding affinity and hydrophobic interactions with both Covid-19 proteases and RdRp. However, this hypothesis would be used as a background which needs to be proven otherwise in vitro.

saudi journal of medicine

Molecular Docking, Drug-Likeness and ADMET Analysis of Potential Inhibitors (Ligands) from Carica papaya Against Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2)