التفاصيل البيبلوغرافية
| العنوان: |
Targeting SARS-CoV-2 main protease (Mpro) and human ACE-2: A virtual screening of carotenoids and polyphenols from tomato (Solanum lycopersicum L.) to combat Covid-19. |
| المؤلفون: |
Ahmad, Parvej, Alvi, Sahir Sultan, Hasan, Inamul, Khan, M. Salman |
| المصدر: |
Intelligent Pharmacy; Feb2024, Vol. 2 Issue 1, p51-68, 18p |
| مصطلحات موضوعية: |
SARS-CoV-2, POLYPHENOLS, TOMATO yields, COVID-19 pandemic, HYPERTENSION |
| مستخلص: |
Background: Human angiotensin-converting enzyme-2 (ACE-2) and severe acute respiratory syndrome corona virus-2 (SARS-CoV-2) main protease (Mpro) have been established as the prime targets to restrict viral invasion and replication inside the host, respectively. Methods: The current study delineated the SARS-CoV-2 Mpro as well as human ACE-2 inhibitory potential of carotenoids and polyphenols from tomato (Solanum lycopersicum L.) via in-silico interaction studies. Results: Our drug-likeness studies showed that the selected carotenoids and polyphenols exhibited acceptable Lipinski’s score and ADME determinants. Further, in-silico molecular modelling studies revealed that β-carotene, among other carotenoids, topped the binding score (ΔG: −6.75 kcal/mol; Ki: 11.32 μM) against SARS-CoV-2 Mpro, whereas, cyanidin was the best inhibitor of SARS-CoV-2 Mpro ( −7.24 kcal/mol; Ki: 4.92 μM) amongst polyphenols. Similarly, α-carotene from carotenoids exhibited strongest human ACE-2 inhibitory activity (ΔG: −8.85 kcal/mol; Ki: 326.13 μM), whereas, cyanidin from polyphenols showed best binding affinity against human ACE-2 (ΔG: −7.24 kcal/mol; Ki: 4.89 μM). In contrast, 6-(ethylamino)-pyridine-3-carbonitrile, standard inhibitor of SARS-CoV-2 Mpro, exhibited comparatively weaker binding (ΔG: −4.78 kcal/mol; Ki: 267.49 μM), whereas, telmisartan (reference ACE-2 inhibitor) also exhibited lesser affinity (ΔG: −6.40 kcal/mol; Ki: 20.40 μM). Further exploration via MDS studies also validated the dynamic behavior and stability of protein-ligand complexes as evident by desirable RMSD, RMSF, Rg, and SASA. Conclusion: The current study established carotenoids and polyphenols from S. lycopersicum L. as finer substitutes of reference standards against SARS-CoV-2 Mpro and human ACE-2 activity in combating SARS-CoV-2 infection. [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: |
Complementary Index |
