Pub. Date : 2021 Apr 5
PMID : 33916461
3 Functional Relationships(s)Download |
Sentence | Compound Name | Protein Name | Organism |
| 1 | In Silico Mining of Terpenes from Red-Sea Invertebrates for SARS-CoV-2 Main Protease (Mpro) Inhibitors. | Terpenes | NEWENTRY | Severe acute respiratory syndrome-related coronavirus |
| 2 | Two hundred and twenty-seven terpene natural products isolated from the biodiverse Red-Sea ecosystem were screened for inhibitor activity against the SARS-CoV-2 main protease (Mpro) using molecular docking and molecular dynamics (MD) simulations combined with molecular mechanics/generalized Born surface area binding energy calculations. | Terpenes | NEWENTRY | Severe acute respiratory syndrome-related coronavirus |
| 3 | On the basis of in silico analyses, six terpenes demonstrated high potency as Mpro inhibitors with DeltaGbinding <= -40.0 kcal/mol. | Terpenes | NEWENTRY | Severe acute respiratory syndrome-related coronavirus |