Pub. Date : 2021 Aug
PMID : 32568613
12 Functional Relationships(s)Download |
Sentence | Compound Name | Protein Name | Organism |
| 1 | Evaluation of green tea polyphenols as novel corona virus (SARS CoV-2) main protease (Mpro) inhibitors - an in silico docking and molecular dynamics simulation study. | Polyphenols | NEWENTRY | Severe acute respiratory syndrome-related coronavirus |
| 2 | In order to find potent Mpro inhibitors, we have selected eight polyphenols from green tea, as these are already known to exert antiviral activity against many RNA viruses. | Polyphenols | NEWENTRY | Severe acute respiratory syndrome-related coronavirus |
| 3 | We have elucidated the binding affinities and binding modes between these polyphenols including a well-known Mpro inhibitor N3 (having binding affinity -7.0 kcal/mol) and Mpro using molecular docking studies. | Polyphenols | NEWENTRY | Severe acute respiratory syndrome-related coronavirus |
| 4 | We have elucidated the binding affinities and binding modes between these polyphenols including a well-known Mpro inhibitor N3 (having binding affinity -7.0 kcal/mol) and Mpro using molecular docking studies. | Polyphenols | NEWENTRY | Severe acute respiratory syndrome-related coronavirus |
| 5 | All eight polyphenols exhibit good binding affinity toward Mpro (-7.1 to -9.0 kcal/mol). | Polyphenols | NEWENTRY | Severe acute respiratory syndrome-related coronavirus |
| 6 | However, only three polyphenols (epigallocatechin gallate, epicatechingallate and gallocatechin-3-gallate) interact strongly with one or both catalytic residues (His41 and Cys145) of Mpro. | Polyphenols | NEWENTRY | Severe acute respiratory syndrome-related coronavirus |
| 7 | However, only three polyphenols (epigallocatechin gallate, epicatechingallate and gallocatechin-3-gallate) interact strongly with one or both catalytic residues (His41 and Cys145) of Mpro. | epigallocatechin gallate | NEWENTRY | Severe acute respiratory syndrome-related coronavirus |
| 8 | However, only three polyphenols (epigallocatechin gallate, epicatechingallate and gallocatechin-3-gallate) interact strongly with one or both catalytic residues (His41 and Cys145) of Mpro. | epicatechin gallate | NEWENTRY | Severe acute respiratory syndrome-related coronavirus |
| 9 | However, only three polyphenols (epigallocatechin gallate, epicatechingallate and gallocatechin-3-gallate) interact strongly with one or both catalytic residues (His41 and Cys145) of Mpro. | gallocatechin gallate | NEWENTRY | Severe acute respiratory syndrome-related coronavirus |
| 10 | Molecular dynamics simulations (100 ns) on these three Mpro-polyphenol systems further reveal that these complexes are highly stable, experience less conformational fluctuations and share similar degree of compactness. | Polyphenols | NEWENTRY | Severe acute respiratory syndrome-related coronavirus |
| 11 | Estimation of total number of intermolecular H-bond and MM-GBSA analysis affirm the stability of these three Mpro-polyphenol complexes. | Polyphenols | NEWENTRY | Severe acute respiratory syndrome-related coronavirus |
| 12 | Altogether, our study shows that these three polyphenols can be used as potential inhibitors against SARS CoV-2 Mpro and are promising drug candidates for COVID-19 treatment.Communicated by Ramaswamy H. Sarma. | Polyphenols | NEWENTRY | Severe acute respiratory syndrome-related coronavirus |