In silico identification of potential inhibitors against main protease of SARS-CoV-2 6LU7 from Andrographis panniculata via molecular docking, binding energy calculations and molecular dynamics simulation studies

Exploring the inhibitory potential of novel piperidine-derivatives against main protease (Mpro) of SARS-CoV-2: A hybrid approach consisting of molecular docking, MD simulations and MMPBSA analysis

“…Coronaviruses consist of various non-structural and structural proteins. The latest research revealed that various antiviral drugs such as Chloroquine, Hydroxychloroquine [11] , Remdesivir, and Favipiravir are effectively used for RNA virus diseases [12] , consequence of these medications are currently under trial due to their awful effects [13] . The comprehensive gene sequencing examination of COVID-19 patients revealed that the key SARS-CoV-2 enzyme is M pro which helps the transcription and replication of virus, therefore vital for its survival and may be the intriguing target for evaluating the ability of any medication against coronavirus [14] .…”

Synthesis, crystal structure and in silico studies of novel 2,4-dimethoxy-tetrahydropyrimido[4,5-b]quinolin-6(7H)-ones

“…Recently, some study report molecular docking in main protease (M pro ) of SARS-CoV-2. [15][16][17][18][19] Here we report effective docking of 2,4-dimethoxy-THPQs in terms of binding energy and inhibition constant.…”

DFT investigations and molecular docking as potent inhibitors of SARS-CoV-2 main protease of 4-phenylpyrimidine

“…In addition, interactions such as hydrophobic interactions with MET49A, MET165A, LEU167A, PRO168A, and LEU167A were also observed (see Table S1). Usually, the standard drug is surrounded by similar residues in its interaction with selected proteins, suggesting that this molecule may inhibit viral replication of SARS-CoV-2 [ 69 , [79] , [80] , [81] ].…”