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In silico study of potential anti-SARS cell entry phytoligands from Phlomis aurea: a promising avenue for prophylaxis
- Source :
- Future Virology
- Publication Year :
- 2021
- Publisher :
- Future Medicine Ltd, 2021.
-
Abstract
- Aim: The severity of COVID-19 has raised a great public health concern evoking an urgency for developing multitargeted therapeutics. Phlomis species was ethno-pharmacologically practiced for respiratory ailments. Materials & methods: An array of 15 phytoligands previously isolated from Phlomis aurea were subjected to molecular docking to explore their potential SARS-CoV-Spike-angiotensin-converting enzyme 2 complex inhibition, that is essential for virus entry to host cell. Results: Acteoside (11) showed the most potent in silico inhibition with an additional merit, over hesperidin (16), of not binding to angiotensin-converting enzyme 2 with well proven in vivo pulmonary protective role in acute lung injury, followed by chrysoeriol-7-O-β-glucopyranoside (12) and luteolin-7-O-β-glucopyranoside (14). Conclusion: Phytoligands (11, 12 and 14) were posed as promising candidates with potential prophylactic action against COVID-19. These phytoligands were prioritized for further biological experimentation because of their acceptable predicted ADME and drug-likeness parameters. Moreover, they could aid in developing multitargeted strategy for better management of COVID-19 using phytomedicines.<br />Graphical abstract
Details
- Language :
- English
- ISSN :
- 17460808 and 17460794
- Database :
- OpenAIRE
- Journal :
- Future Virology
- Accession number :
- edsair.doi.dedup.....9e9c0dfc7c8ab22cc6087a0afe21d1d6