Evaluation of potency of the selected bioactive molecules from Indian medicinal plants with MPro of SARS-CoV-2 through in silico analysis
| Autor: | Samudra Pal, Pranab Paladhi, Pallab Paul, Agnish Ganguly, Pinku Halder, IshitaDutta, Debasmita Das, Sujay Ghosh, SayarneelMandal, Upamanyu Pal, S. Dutta, Anirban Ray |
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| Jazyk: | angličtina |
| Rok vydání: | 2022 |
| Předmět: |
0211 other engineering and technologies
Hyperoside 02 engineering and technology Phytochemical 03 medical and health sciences chemistry.chemical_compound 0302 clinical medicine Ursolic acid Medicinal plants 021105 building & construction Drug Discovery Potency Miscellaneous systems and treatments SARS CoV-2 virus Traditional medicine RZ409.7-999 food and beverages In silico molecular docking 030205 complementary & alternative medicine Indian spices Complementary and alternative medicine chemistry Docking (molecular) Piperine Curcumin Mpro |
| Zdroj: | Journal of Ayurveda and Integrative Medicine, Vol 13, Iss 2, Pp 100449-(2022) |
| ISSN: | 0975-9476 |
| Popis: | Background: The recent outbreak of the novel SARS-CoV-2 across the globe and the absence of specific drug against this virus lead the scientific community to look into some alternative indigenous treatments. India as a hub of Ayurvedic and medicinal plants can shed light on its treatment using specific active bio-molecules from these plants. Objectives: Keeping our herbal resources in mind, we were interested to inquire whether some phytochemicals from Indian spices and medicinal plants can be used as alternative therapeutic agents in contrast to synthetic drugs. Materials and methods: We used in silico molecular docking approach to test whether bioactive molecules of herbal origin such as hyperoside, nimbaflavone, ursolic acid, 6-gingerol, 6-shogaol and 6-paradol, curcumin, catechins and epigallocatechin, α-Hederin, piperine could bind and potentially block the Mproenzyme of the SARS-CoV-2 virus. Results: Ursolic acid showed the highest docking score (−8.7 kcal/mol) followed by hyperoside (−8.6 kcal/mol), α-Hederin (−8.5 kcal/mol) and nimbaflavone (−8.0 kcal/mol). epigallocatechin, catechins, and curcumin also exhibited high binding affinity (Docking score −7.3, −7.1 and −7.1 kcal/mol) with the Mpro. The remaining tested phytochemicals exhibited moderate binding and inhibitory effects. Conclusion: This finding provides a basis for biochemical assay of tested bioactive molecules on SARS-CoV-2 virus. |
| Databáze: | OpenAIRE |
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