Promising inhibitors against main protease of SARS CoV-2 from medicinal plants: In silico identification
Some compounds reported as active against SARS CoV were selected, and docking studies were performed using the main protease of SARS CoV-2 as the receptor. The docked complex analysis shows that the ligands selectively bind with the target residues and binding affinity of amentoflavone (–10.1 kcal m...
Saved in:
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Sciendo
2022-06-01
|
| Series: | Acta Pharmaceutica |
| Subjects: | |
| Online Access: | https://doi.org/10.2478/acph-2022-0020 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1832573962050076672 |
|---|---|
| author | EBENEZER OLUWAKEMI SHAPI MICHAEL |
| author_facet | EBENEZER OLUWAKEMI SHAPI MICHAEL |
| author_sort | EBENEZER OLUWAKEMI |
| collection | DOAJ |
| description | Some compounds reported as active against SARS CoV were selected, and docking studies were performed using the main protease of SARS CoV-2 as the receptor. The docked complex analysis shows that the ligands selectively bind with the target residues and binding affinity of amentoflavone (–10.1 kcal mol–1), isotheaflavin-3’-gallate (–9.8 kcal mol–1), tomentin A and D (–8.0 and –8.8 kcal mol–1), theaflavin-3,3’-digallate (–8.6 kcal mol–1), papyriflavonol A (–8.4 kcal mol–1), iguesterin (–8.0 kcal mol–1) and savinin (–8.3 kcal mol–1) were ranked above the binding affinity of the reference, co-crystal ligand, ML188, a furan-2-carboxamide-based compound. To pinpoint the drug-like compound among the top-ranked compounds, the Lipinski’s rule of five and pharmacokinetic properties of all the selected compounds were evaluated. The results detailed that savinin exhibits high gastrointestinal absorption and can penetrate through the blood-brain barrier. Also, modifying these natural scaffolds with excellent binding affinity may lead to discovering of anti-SARS CoV agents with promising safety profiles. |
| format | Article |
| id | doaj-art-3f13bebf687c495a8c48433213fa1fa1 |
| institution | Kabale University |
| issn | 1846-9558 |
| language | English |
| publishDate | 2022-06-01 |
| publisher | Sciendo |
| record_format | Article |
| series | Acta Pharmaceutica |
| spelling | doaj-art-3f13bebf687c495a8c48433213fa1fa12025-02-02T01:41:29ZengSciendoActa Pharmaceutica1846-95582022-06-0172215916910.2478/acph-2022-0020Promising inhibitors against main protease of SARS CoV-2 from medicinal plants: In silico identificationEBENEZER OLUWAKEMI0SHAPI MICHAEL1Faculty of Natural Science Department of ChemistryMangosuthu University of Technology511 Mangosuthu Highway, Durban4000, South AfricaFaculty of Natural Science Department of ChemistryMangosuthu University of Technology511 Mangosuthu Highway, Durban4000, South AfricaSome compounds reported as active against SARS CoV were selected, and docking studies were performed using the main protease of SARS CoV-2 as the receptor. The docked complex analysis shows that the ligands selectively bind with the target residues and binding affinity of amentoflavone (–10.1 kcal mol–1), isotheaflavin-3’-gallate (–9.8 kcal mol–1), tomentin A and D (–8.0 and –8.8 kcal mol–1), theaflavin-3,3’-digallate (–8.6 kcal mol–1), papyriflavonol A (–8.4 kcal mol–1), iguesterin (–8.0 kcal mol–1) and savinin (–8.3 kcal mol–1) were ranked above the binding affinity of the reference, co-crystal ligand, ML188, a furan-2-carboxamide-based compound. To pinpoint the drug-like compound among the top-ranked compounds, the Lipinski’s rule of five and pharmacokinetic properties of all the selected compounds were evaluated. The results detailed that savinin exhibits high gastrointestinal absorption and can penetrate through the blood-brain barrier. Also, modifying these natural scaffolds with excellent binding affinity may lead to discovering of anti-SARS CoV agents with promising safety profiles.https://doi.org/10.2478/acph-2022-0020sars cov-2 main protease inhibitorsmedicinal plantsmolecular dockingadmet properties |
| spellingShingle | EBENEZER OLUWAKEMI SHAPI MICHAEL Promising inhibitors against main protease of SARS CoV-2 from medicinal plants: In silico identification Acta Pharmaceutica sars cov-2 main protease inhibitors medicinal plants molecular docking admet properties |
| title | Promising inhibitors against main protease of SARS CoV-2 from medicinal plants: In silico identification |
| title_full | Promising inhibitors against main protease of SARS CoV-2 from medicinal plants: In silico identification |
| title_fullStr | Promising inhibitors against main protease of SARS CoV-2 from medicinal plants: In silico identification |
| title_full_unstemmed | Promising inhibitors against main protease of SARS CoV-2 from medicinal plants: In silico identification |
| title_short | Promising inhibitors against main protease of SARS CoV-2 from medicinal plants: In silico identification |
| title_sort | promising inhibitors against main protease of sars cov 2 from medicinal plants in silico identification |
| topic | sars cov-2 main protease inhibitors medicinal plants molecular docking admet properties |
| url | https://doi.org/10.2478/acph-2022-0020 |
| work_keys_str_mv | AT ebenezeroluwakemi promisinginhibitorsagainstmainproteaseofsarscov2frommedicinalplantsinsilicoidentification AT shapimichael promisinginhibitorsagainstmainproteaseofsarscov2frommedicinalplantsinsilicoidentification |