In Silico doesn't look slick, but it is a sharply scripted documentary about an ambitious, billion-euro project to model the intricacies of the human brain – and in just 10 years, says Simon Ings
Abstract
An efficient methodology was developed to generate novel N,N0-dialkyl-2-thiobarbituric acid based sulfonamides S1–S4 in good to excellent yields 84%–95%. The synthesized compounds S1–S4 were docked to screen their in silico activities against two enzymes i.e., SARS-CoV-2 main protease enzyme with unliganded active site 2019-nCoV, coronavirus disease 2019, COVID-19 PDB ID: 6Y84 and SARS-CoV-2 M PDB ID: 6LU7. Furthermore, some in silico physicochemical and physicokinetic properties were evaluated using the OSIRIS Property Explorer, Molinspiration property calculator, ADMET property calculator, and GUSAR to assess these compounds as potential candidates as lead compounds for the quest of SARS-CoV-2 main protease inhibitors. Molecular docking analyses of the synthesized compounds predicted that compound S3 is more potent as SARS-CoV-2 main protease inhibitor with binding energy –11.65 kcal/mol in comparison with reference inhibitor N3 –10.95 kcal/mol, whereas compoun