| Autor: |
Doni Dermawan, Bagas Adji Prabowo, Casilda Aulia Rakhmadina |
| Jazyk: |
angličtina |
| Rok vydání: |
2021 |
| Předmět: |
|
| Zdroj: |
Informatics in Medicine Unlocked, Vol 25, Iss , Pp 100645- (2021) |
| Druh dokumentu: |
article |
| ISSN: |
2352-9148 |
| DOI: |
10.1016/j.imu.2021.100645 |
| Popis: |
The current outbreak of novel coronavirus disease (COVID-19) causes an alarming number of deaths in 221 countries around the world. Nowadays, there is no specific and effective drug regimen for curing COVID-19. Since the COVID-19 pandemic, several medicinal plants with promising results in the previous SARS-CoV could be used to treat SARS-CoV-2 infected patients. This work assesses proven medicinal plants as potential inhibitors against SARS-CoV-2 main protease (Mpro) and spike (S) receptors by employing in silico methods. Molecular docking studies and 3D structure-based pharmacophore modeling were performed to identify the molecular interactions of potential active molecules with the Mpro and (S) receptor of SARS-CoV-2. The drug-likeness and ADME properties were also predicted to support the drug-like nature of the selected active molecules. The results indicated that the most favorable ligand was Terrestriamide with (ΔG: ─8.70 kcal/mol; Ki: 0.417 μM) and (ΔG: ─7.02 kcal/mol; Ki: 7.21 μM) for Mpro and (S) receptor, respectively. Terrestriamide is also supported with a high drug-likeness value and appropriate ADME profile. Furthermore, to improve drug delivery, the cyclodextrin inclusion complex was calculated based on semi-empirical quantum mechanical methods. Terrestriamide/γ−cyclodextrin is the most favorable pathway of inclusion complex formation and could be used to treat COVID-19. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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