GC-MS Analysis and Molecular Docking Studies to Identify Potential SARS-CoV-2 Nonstructural Protein Inhibitors from Icacina trichantha Oliv Tubers
Tropical Journal of Natural Product Research
; 6(8):1336-1342, 2022.
Article
in English
| EMBASE | ID: covidwho-2033553
ABSTRACT
The COVID-19 pandemic, caused by the SARS-CoV-2, has prompted international concern. This research aims to find bioactive phytocompounds from the traditional herb Icacina trichantha (Oliv) that could be used as a possible SARS-CoV-2 nonstructural protein inhibitor. GC-MS analysis identified fifteen (15) phytocompounds. In silico molecular docking, drug-likeness, toxicity and prediction of these compounds’ substance activity spectra (PASS) were evaluated. The phytocompounds all have good binding energies, according to molecular docking. The phytocompound, 9,12-octadecanoic acid gave the best binding affinity of-24.98 kcal/mole. All of the identified compounds conformed to Lipinski’s Rule of Five (RO5). This showed that the identified I. trichantha (Oliv) compounds would have lower attrition rates during clinical trials and thus have a better chance of being marketed. The current findings suggest that the discovered phytocompounds of I. trichantha (Oliv) could be developed as a novel COVID-19 medication.
Full text:
Available
Collection:
Databases of international organizations
Database:
EMBASE
Language:
English
Journal:
Tropical Journal of Natural Product Research
Year:
2022
Document Type:
Article
Similar
MEDLINE
...
LILACS
LIS