Nearly 20+ compounds in Neem leaves extract exhibit high binding affinity with some of them as high as -14.3 kcal/mol against COVID-19 Main Protease (Mpro) : A Molecular Docking Study
Currently the new disease "COVID-19", caused by SARS-CoV-2, has infected nearly 3 million patients and nearly 200,000+ people have lost their lives due to this pandemic. There is an urgent need to find an antiviral agent that may slow down the spread of the virus. The aim of this study is to assess and evaluate compounds present in leaves of Neem tree (Azadirachta Indica) as potential inhibitors for COVID-19 Main Protease (Mpro) (PDB code: 6LU7). This will be done by blind molecular docking using PyRx and Auto Vina software. The compounds Hydroxychloroquine and Remdesivir were used for comparative study. The binding energies obtained from the docking of 6LU7 with Meliacinanhydride, IsoNimocinolide, Nimocino, 22, 23-dihydronimocinol, Nimonol, isomeldenin, zafaral, nimbandiol, Nimbin, Nimbanal, Nimbinene, Desacetylnimbin, Azadirachtin D, Azadirachtin B, Azadirachtin I, Azadirachtin A,2-tert-Butyl-1,3-diphenyl-4,5,6,7-tetrahydroindole, 3-Deacetylsalannin, Azadirachtin H,2′,3′-dehydrosalannol, Salannin (Azadriactin) were -14.3, -12.9, -12.3, -12.2, -12.2, -12.2, -12, -11.9, -11.8, -11.7, -11.7, -11.7, -11.4, -11.1,-10.8,-10.7,-10.6,-10.6,-10.6,-10.5,-10.2,-9.8 kcal/mol respectively. Therefore Meliacinanhydride (Ki=33.36 pM) and the compounds from Neem leaves may be a potential preventive treatment option against COVID-19. In addition to that the leaves contain others compounds like Quercetin, Zinc,Vitamin A,Vitamin B1,B2,B6, Vitamin C,Vitamin E etc., which may boost immunity also (Garba, 2019) .Further investigation is needed to evaluate the results of this study to consider Neem leaves as potential preventive treatment option as it might inhibit the virus and boost immunity also, thereby slowing the spread of COVID-19.