Tags

Type your tag names separated by a space and hit enter

Identification of bioactive molecule from Withania somnifera (Ashwagandha) as SARS-CoV-2 main protease inhibitor.
J Biomol Struct Dyn. 2020 Jul 08 [Online ahead of print]JB

Abstract

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.

Authors+Show Affiliations

Department of Biophysics, All India Institute of Medical Sciences, New Delhi, India.ICAR-National Institute of High Security Animal Diseases, Bhopal, Madhya Pradesh, India.Department of Biophysics, All India Institute of Medical Sciences, New Delhi, India.Department of Biophysics, All India Institute of Medical Sciences, New Delhi, India.Department of Biophysics, All India Institute of Medical Sciences, New Delhi, India.Department of Biophysics, All India Institute of Medical Sciences, New Delhi, India.

Pub Type(s)

Journal Article

Language

eng

PubMed ID

32643552

Citation

Tripathi, Manish Kumar, et al. "Identification of Bioactive Molecule From Withania Somnifera (Ashwagandha) as SARS-CoV-2 Main Protease Inhibitor." Journal of Biomolecular Structure & Dynamics, 2020, pp. 1-14.
Tripathi MK, Singh P, Sharma S, et al. Identification of bioactive molecule from Withania somnifera (Ashwagandha) as SARS-CoV-2 main protease inhibitor. J Biomol Struct Dyn. 2020.
Tripathi, M. K., Singh, P., Sharma, S., Singh, T. P., Ethayathulla, A. S., & Kaur, P. (2020). Identification of bioactive molecule from Withania somnifera (Ashwagandha) as SARS-CoV-2 main protease inhibitor. Journal of Biomolecular Structure & Dynamics, 1-14. https://doi.org/10.1080/07391102.2020.1790425
Tripathi MK, et al. Identification of Bioactive Molecule From Withania Somnifera (Ashwagandha) as SARS-CoV-2 Main Protease Inhibitor. J Biomol Struct Dyn. 2020 Jul 8;1-14. PubMed PMID: 32643552.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Identification of bioactive molecule from Withania somnifera (Ashwagandha) as SARS-CoV-2 main protease inhibitor. AU - Tripathi,Manish Kumar, AU - Singh,Pushpendra, AU - Sharma,Sujata, AU - Singh,Tej P, AU - Ethayathulla,A S, AU - Kaur,Punit, Y1 - 2020/07/08/ PY - 2020/7/10/entrez PY - 2020/7/10/pubmed PY - 2020/7/10/medline KW - Withania somnifera KW - Ashwagandha KW - COVID-2019 KW - MD simulation KW - SARS-CoV-2 KW - molecular docking SP - 1 EP - 14 JF - Journal of biomolecular structure & dynamics JO - J. Biomol. Struct. Dyn. N2 - 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. SN - 1538-0254 UR - https://www.unboundmedicine.com/medline/citation/32643552/Identification_of_bioactive_molecule_from_Withania_somnifera__Ashwagandha__as_SARS_CoV_2_main_protease_inhibitor_ L2 - http://www.tandfonline.com/doi/full/10.1080/07391102.2020.1790425 DB - PRIME DP - Unbound Medicine ER -
Try the Free App:
Prime PubMed app for iOS iPhone iPad
Prime PubMed app for Android
Prime PubMed is provided
free to individuals by:
Unbound Medicine.