دورية أكاديمية
Autochthonous Peruvian Natural Plants as Potential SARS-CoV-2 Mpro Main Protease Inhibitors
| العنوان: | Autochthonous Peruvian Natural Plants as Potential SARS-CoV-2 Mpro Main Protease Inhibitors |
|---|---|
| المؤلفون: | Maria Nuria Peralta-Moreno, Vanessa Anton-Muñoz, David Ortega-Alarcon, Ana Jimenez-Alesanco, Sonia Vega, Olga Abian, Adrian Velazquez-Campoy, Timothy M. Thomson, José Manuel Granadino-Roldán, Claudia Machicado, Jaime Rubio-Martinez |
| المصدر: | Pharmaceuticals, Vol 16, Iss 4, p 585 (2023) |
| بيانات النشر: | MDPI AG, 2023. |
| سنة النشر: | 2023 |
| المجموعة: | LCC:Medicine LCC:Pharmacy and materia medica |
| مصطلحات موضوعية: | SARS-CoV-2 main protease, Peruvian natural plants, docking, molecular dynamics, MM-PB/GBSA approach, drug design, Medicine, Pharmacy and materia medica, RS1-441 |
| الوصف: | Over 750 million cases of COVID-19, caused by the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), have been reported since the onset of the global outbreak. The need for effective treatments has spurred intensive research for therapeutic agents based on pharmaceutical repositioning or natural products. In light of prior studies asserting the bioactivity of natural compounds of the autochthonous Peruvian flora, the present study focuses on the identification SARS-CoV-2 Mpro main protease dimer inhibitors. To this end, a target-based virtual screening was performed over a representative set of Peruvian flora-derived natural compounds. The best poses obtained from the ensemble molecular docking process were selected. These structures were subjected to extensive molecular dynamics steps for the computation of binding free energies along the trajectory and evaluation of the stability of the complexes. The compounds exhibiting the best free energy behaviors were selected for in vitro testing, confirming the inhibitory activity of Hyperoside against Mpro, with a Ki value lower than 20 µM, presumably through allosteric modulation. |
| نوع الوثيقة: | article |
| وصف الملف: | electronic resource |
| اللغة: | English |
| تدمد: | 1424-8247 |
| Relation: | https://www.mdpi.com/1424-8247/16/4/585; https://doaj.org/toc/1424-8247 |
| DOI: | 10.3390/ph16040585 |
| URL الوصول: | https://doaj.org/article/1390327187704505aca265db9fd93a30 |
| رقم الأكسشن: | edsdoj.1390327187704505aca265db9fd93a30 |
| قاعدة البيانات: | Directory of Open Access Journals |
Full Text Finder | تدمد: | 14248247 |
|---|---|
| DOI: | 10.3390/ph16040585 |