| Autor: |
Neyder Contreras-Puentes, Manuel Salas-Moreno, Lina Mosquera-Chaverra, Leonomir Córdoba-Tovar, Antistio Alviz-Amador |
| Jazyk: |
English<br />Spanish; Castilian |
| Rok vydání: |
2022 |
| Předmět: |
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| Zdroj: |
Journal of Pharmacy & Pharmacognosy Research, Vol 10, Iss 3, Pp 469-485 (2022) |
| Druh dokumentu: |
article |
| ISSN: |
0719-4250 |
| Popis: |
Context: COVID-19 is a pandemic that has affected the entire population, characterized by multisystemic involvement. With around 130 million cases of infection and more than 2.5 million deaths globally. However, the development of a low-efficacy treatment has led to the study of natural products as possible therapeutic alternatives against SARS-CoV-2. Aims: To identify volatile compounds present in two plants in the Colombian Pacific and carry out in-silico studies to search for promising inhibitory molecules against SARS-CoV-2 proteases. Methods: This research carried out the identification of metabolites of two plants identified in the Colombian Pacific, called P. scaberrima (Juss. ex Pers.) Moldenke y D. ambrosioides (L.) Mosyakin & Clemants. Ethanolic extracts were obtained by rotary-evaporation and determinated by GC-MS. Subsequently, in-silico studies were carried out by molecular docking against Mpro and PLpro using Autodock-vina 1.1. Also, a prediction of ADMET properties using SwissADME and GUSAR-Online server was performed. Results: Thus, 15 volatile compounds with similarities greater than 85% were identified from both extracts, mostly sesquiterpenic and monoterpenic compounds. The compounds that showed the highest affinity against Mpro were α-amorphene and phytol for PLpro. Likewise, these were contrasted with co-crystallized molecules such as boceprevir and VIR2-251 as control structures. Finally, the predictions of ADMET properties showed values consistent with the literature. Conclusions: Therefore, the follow-up of in-silico studies with these plants from Colombian pacific are considered as possible tools in the search for active molecules against proteases linked to virus. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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