Identification of bioactive molecule from Withania somnifera (Ashwagandha) as SARS-CoV-2 main protease inhibitor
Tripathi MK, Singh P, Sharma S, Singh TP, Ethayathulla AS, Kaur P
Journal of biomolecular structure & dynamics · 83 citas
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- Estudio in vitro o de mecanismos (clasificado por nuestro filtro de IA)
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Quién lo pagó
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- Financiación no declarada
Publicación
- Publicado
- 2020-07-08 · J Biomol Struct Dyn · vol. 39 · número 15 · págs. 5668–5681
- Editorial
- Taylor & Francis
- Citado
- 131 citas · más que el 100% de estudios similares · 26.2× el promedio de su campo
- Impacto
- Entre el 10 % más citado de su campo
- Referencias
- 72 trabajos
- Acceso
- Acceso abierto (copia en repositorio)
- Áreas de investigación
- Phytochemicals and Medicinal Plants · Computational Drug Discovery Methods · SARS-CoV-2 and COVID-19 Research
- Palabras clave
- Withania somnifera, Docking (animal), Protease, Pharmacology, Traditional medicine, Chemistry, Polyproteins, Computational biology, Biology, Medicine, Biochemistry, Enzyme, Veterinary medicine
- MeSH
- humans, withania, plant extracts, protease inhibitors, antiviral agents, molecular dynamics simulation, molecular docking simulation, covid-19, sars-cov-2
6 autores
- Manish Kumar Tripathi🇮🇳All India Institute of Medical Sciences
- Pushpendra Singh🇮🇳National Institute of High Security Animal Diseases
- Sujata Sharma🇮🇳All India Institute of Medical Sciences
- Tej Pal Singh🇮🇳All India Institute of Medical Sciences
- Abdul Samath Ethayathulla🇮🇳All India Institute of Medical Sciences
- Punit Kaur🇮🇳 · autor de correspondenciaAll India Institute of Medical Sciences
Resumen
El texto original del estudio, en el idioma en que se publicó.
SARS-CoV-2 is the causative agent of COVID-19 and has been declared as pandemic disease by World Health Organization. Lack of targeted therapeutics and vaccines for COVID-2019 have triggered the scientific community to develop new vaccines or drugs against this novel virus. Many synthetic compounds and antimalarial drugs are undergoing clinical trials. The traditional medical practitioners widely use Indian medicinal plant Withania somnifera (Ashwagandha) natural constituents, called withanolides for curing various diseases. The main protease (Mpro) of SARS-CoV-2 plays a vital role in disease propagation by processing the polyproteins which are required for its replication. Hence, it denotes a significant target for drug discovery. In the present study, we evaluate the potential of 40 natural chemical constituents of Ashwagandha to explore a possible inhibitor against main protease of SARS-CoV-2 by adopting the computational approach. The docking study revealed that four constituents of Ashwagandha; Withanoside II (-11.30 Kcal/mol), Withanoside IV (-11.02 Kcal/mol), Withanoside V (-8.96 Kcal/mol) and Sitoindoside IX (-8.37 Kcal/mol) exhibited the highest docking energy among the selected natural constituents. Further, MD simulation study of 100 ns predicts Withanoside V possess strong binding affinity and hydrogen-bonding interactions with the protein active site and indicates its stability in the active site. The binding free energy score also correlates with the highest score of -87.01 ± 5.01 Kcal/mol as compared to other selected compounds. In conclusion, our study suggests that Withanoside V in Ashwagandha may be serve as a potential inhibitor against Mpro of SARS-CoV-2 to combat COVID-19 and may have an antiviral effect on nCoV.Communicated by Ramaswamy H. Sarma.
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