Title : In silico evaluation of isatin-based derivatives with RNA-dependent RNA polymerase of the novel coronavirus SARS-CoV-2.

Pub. Date : 2021 Feb 22

PMID : 33615998






7 Functional Relationships(s)
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1 Some of these compounds gave better K i, binding energy and logP values when compared to standard RdRp inhibitors, such as remdesivir (REM) (K i = 15.61 muM, logP = 2.2; binding energy = -6.95), a clinically approved RdRp inhibitor and nine other RdRp inhibitors. remdesivir ORF1a polyprotein;ORF1ab polyprotein Severe acute respiratory syndrome coronavirus 2
2 Some of these compounds gave better K i, binding energy and logP values when compared to standard RdRp inhibitors, such as remdesivir (REM) (K i = 15.61 muM, logP = 2.2; binding energy = -6.95), a clinically approved RdRp inhibitor and nine other RdRp inhibitors. remdesivir ORF1a polyprotein;ORF1ab polyprotein Severe acute respiratory syndrome coronavirus 2
3 Some of these compounds gave better K i, binding energy and logP values when compared to standard RdRp inhibitors, such as remdesivir (REM) (K i = 15.61 muM, logP = 2.2; binding energy = -6.95), a clinically approved RdRp inhibitor and nine other RdRp inhibitors. remdesivir ORF1a polyprotein;ORF1ab polyprotein Severe acute respiratory syndrome coronavirus 2
4 Some of these compounds gave better K i, binding energy and logP values when compared to standard RdRp inhibitors, such as remdesivir (REM) (K i = 15.61 muM, logP = 2.2; binding energy = -6.95), a clinically approved RdRp inhibitor and nine other RdRp inhibitors. remdesivir ORF1a polyprotein;ORF1ab polyprotein Severe acute respiratory syndrome coronavirus 2
5 Some of these compounds gave better K i, binding energy and logP values when compared to standard RdRp inhibitors, such as remdesivir (REM) (K i = 15.61 muM, logP = 2.2; binding energy = -6.95), a clinically approved RdRp inhibitor and nine other RdRp inhibitors. remdesivir ORF1a polyprotein;ORF1ab polyprotein Severe acute respiratory syndrome coronavirus 2
6 Some of these compounds gave better K i, binding energy and logP values when compared to standard RdRp inhibitors, such as remdesivir (REM) (K i = 15.61 muM, logP = 2.2; binding energy = -6.95), a clinically approved RdRp inhibitor and nine other RdRp inhibitors. remdesivir ORF1a polyprotein;ORF1ab polyprotein Severe acute respiratory syndrome coronavirus 2
7 Molecular dynamics simulations (MDSs) showed that the selected RdRp-IBD complexes were highly stable compared to the native RdRp and RdRp-REM complex during 100 ns time periods. remdesivir ORF1a polyprotein;ORF1ab polyprotein Severe acute respiratory syndrome coronavirus 2