Virtual screening is a computational technique widely used for identifying small molecules which are most likely to bind to a protein target. In the present work, a molecular docking study is carried out to propose po...Virtual screening is a computational technique widely used for identifying small molecules which are most likely to bind to a protein target. In the present work, a molecular docking study is carried out to propose potential candidates for preventing the RBD/ACE2 attachment. These candidates are sixteen different flavonoids present in the peppermint leaf. Results showed that Luteolin 7-O-neohesperidoside is the peppermint flavonoid with a higher binding affinity regarding the RBD/ACE2 complex (about -9.18 Kcal/mol). On the other hand, Sakuranetin presented the lowest affinity (about -6.38 Kcal/mol). Binding affinities of the other peppermint flavonoids ranged from -6.44 Kcal/mol up to -9.05 Kcal/mol. The binding site surface analysis showed pocket-like regions on the RBD/ACE2 complex that yield several interactions (mostly hydrogen bonds) between the flavonoid and the amino acid residues of the proteins. This study can open channels for the understanding of the roles of flavonoids against COVID-19 infection.展开更多
To the Editor:The current coronavirus disease-19(COVID-19)pandemic spurs the development of antiviral drugs for SARS-CoV-2,as the number of patients with viral infections continues to rise globally in the context of w...To the Editor:The current coronavirus disease-19(COVID-19)pandemic spurs the development of antiviral drugs for SARS-CoV-2,as the number of patients with viral infections continues to rise globally in the context of widespread vaccination.Targeting the interaction between the receptor binding domain(RBD)of SARS-CoV-2 spike protein and the host cell ACE2 is a promising therapeutic strategy to effectively inhibit viral entry.展开更多
文摘Virtual screening is a computational technique widely used for identifying small molecules which are most likely to bind to a protein target. In the present work, a molecular docking study is carried out to propose potential candidates for preventing the RBD/ACE2 attachment. These candidates are sixteen different flavonoids present in the peppermint leaf. Results showed that Luteolin 7-O-neohesperidoside is the peppermint flavonoid with a higher binding affinity regarding the RBD/ACE2 complex (about -9.18 Kcal/mol). On the other hand, Sakuranetin presented the lowest affinity (about -6.38 Kcal/mol). Binding affinities of the other peppermint flavonoids ranged from -6.44 Kcal/mol up to -9.05 Kcal/mol. The binding site surface analysis showed pocket-like regions on the RBD/ACE2 complex that yield several interactions (mostly hydrogen bonds) between the flavonoid and the amino acid residues of the proteins. This study can open channels for the understanding of the roles of flavonoids against COVID-19 infection.
基金supported by the National Natural Science Foundation of China (22078314, 21878286, 21908216)Dalian Institute of Chemical Physics (DICPI202142, DICPI202006, DICPI201938, DICPZZBS201805, China)
文摘To the Editor:The current coronavirus disease-19(COVID-19)pandemic spurs the development of antiviral drugs for SARS-CoV-2,as the number of patients with viral infections continues to rise globally in the context of widespread vaccination.Targeting the interaction between the receptor binding domain(RBD)of SARS-CoV-2 spike protein and the host cell ACE2 is a promising therapeutic strategy to effectively inhibit viral entry.
