2021
DOI: 10.1002/ptr.6998
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In silico and in vitro evaluation of kaempferol as a potential inhibitor of the SARS‐CoV‐2 main protease (3CLpro)

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Cited by 91 publications
(55 citation statements)
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“…In this regard, in silico techniques such as MD simulations were utilized to study the said mutations role in PZase resistance to PZA. These methods are widely used to understand the mechanism of resistance and any binding perturbation caused by mutations ( Khan et al, 2020c , e , 2021a , b ). It unveils conformational changes of proteins caused by any intrinsic mutations or ligand binding.…”
Section: Discussionmentioning
confidence: 99%
“…In this regard, in silico techniques such as MD simulations were utilized to study the said mutations role in PZase resistance to PZA. These methods are widely used to understand the mechanism of resistance and any binding perturbation caused by mutations ( Khan et al, 2020c , e , 2021a , b ). It unveils conformational changes of proteins caused by any intrinsic mutations or ligand binding.…”
Section: Discussionmentioning
confidence: 99%
“…Kaempferol which is an abundant flavonoid in several foods decreased CPE in Vero E6 cells infected with clinical isolates of SARS-CoV-2 with around 88% of inhibition at 125 μM concentration. A coupled in silico investigation suggests inhibition of SARS-CoV-2 3CLpro enzyme to be the main mechanism of action [ 35 ]. The addition of kaempferol to 3CLpro and PLpro of SARS-CoV and MERS-CoV expressed in E. coli caused antiviral effects via inhibition of these enzymes [ 36 ].…”
Section: Resultsmentioning
confidence: 99%
“…Molecular dynamic simulation and density functional theory showed the two compounds formed stable conformations with the active binding pocket of SARS-CoV-2 3CL pro (Raj et al, 2021). Khan et al employed similar approaches and reported that kaempferol (56) had an anti-SARS-CoV-2 activity with an IC 50 value of 34.46 μM in in vitro assay and targeted SARS-CoV-2 3CL pro (Khan et al, 2021).…”
Section: Viral Proteasesmentioning
confidence: 99%