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COVID19-inhibitory activity of withanolides involves targeting of the host cell surface receptor ACE2: insights from computational and biochemical assays.
Kalra, Rajkumar Singh; Kumar, Vipul; Dhanjal, Jaspreet Kaur; Garg, Sukant; Li, Xiaoshuai; Kaul, Sunil C; Sundar, Durai; Wadhwa, Renu.
  • Kalra RS; Cellular and Molecular Biotechnology Research Institute, AIST-INDIA DAILAB, DBT-AIST International Center for Translational & Environmental Research (DAICENTER), National Institute of Advanced Industrial Science & Technology (AIST), Japan.
  • Kumar V; DAILAB, Department of Biochemical Engineering & Biotechnology, Indian Institute of Technology (IIT) Delhi, Hauz Khas, New Delhi, India.
  • Dhanjal JK; Cellular and Molecular Biotechnology Research Institute, AIST-INDIA DAILAB, DBT-AIST International Center for Translational & Environmental Research (DAICENTER), National Institute of Advanced Industrial Science & Technology (AIST), Japan.
  • Garg S; Cellular and Molecular Biotechnology Research Institute, AIST-INDIA DAILAB, DBT-AIST International Center for Translational & Environmental Research (DAICENTER), National Institute of Advanced Industrial Science & Technology (AIST), Japan.
  • Li X; Cellular and Molecular Biotechnology Research Institute, AIST-INDIA DAILAB, DBT-AIST International Center for Translational & Environmental Research (DAICENTER), National Institute of Advanced Industrial Science & Technology (AIST), Japan.
  • Kaul SC; Cellular and Molecular Biotechnology Research Institute, AIST-INDIA DAILAB, DBT-AIST International Center for Translational & Environmental Research (DAICENTER), National Institute of Advanced Industrial Science & Technology (AIST), Japan.
  • Sundar D; DAILAB, Department of Biochemical Engineering & Biotechnology, Indian Institute of Technology (IIT) Delhi, Hauz Khas, New Delhi, India.
  • Wadhwa R; Cellular and Molecular Biotechnology Research Institute, AIST-INDIA DAILAB, DBT-AIST International Center for Translational & Environmental Research (DAICENTER), National Institute of Advanced Industrial Science & Technology (AIST), Japan.
J Biomol Struct Dyn ; : 1-14, 2021 Apr 02.
Article in English | MEDLINE | ID: covidwho-1165102
Semantic information from SemMedBD (by NLM)
1. Malignant Neoplasms PROCESS_OF Homo sapiens
Subject
Malignant Neoplasms
Predicate
PROCESS_OF
Object
Homo sapiens
2. withaferin A INHIBITS angiotensin converting enzyme 2
Subject
withaferin A
Predicate
INHIBITS
Object
angiotensin converting enzyme 2
3. Withanolides INHIBITS angiotensin converting enzyme 2
Subject
Withanolides
Predicate
INHIBITS
Object
angiotensin converting enzyme 2
4. withanoside IV INHIBITS angiotensin converting enzyme 2
Subject
withanoside IV
Predicate
INHIBITS
Object
angiotensin converting enzyme 2
5. withanone INHIBITS angiotensin converting enzyme 2
Subject
withanone
Predicate
INHIBITS
Object
angiotensin converting enzyme 2
6. withanoside V INHIBITS angiotensin converting enzyme 2
Subject
withanoside V
Predicate
INHIBITS
Object
angiotensin converting enzyme 2
7. Withania somnifera (plant) LOCATION_OF Withanolides
Subject
Withania somnifera (plant)
Predicate
LOCATION_OF
Object
Withanolides
8. Malignant Neoplasms PROCESS_OF Homo sapiens
Subject
Malignant Neoplasms
Predicate
PROCESS_OF
Object
Homo sapiens
9. withaferin A INHIBITS angiotensin converting enzyme 2
Subject
withaferin A
Predicate
INHIBITS
Object
angiotensin converting enzyme 2
10. Withanolides INHIBITS angiotensin converting enzyme 2
Subject
Withanolides
Predicate
INHIBITS
Object
angiotensin converting enzyme 2
11. withanoside IV INHIBITS angiotensin converting enzyme 2
Subject
withanoside IV
Predicate
INHIBITS
Object
angiotensin converting enzyme 2
12. withanone INHIBITS angiotensin converting enzyme 2
Subject
withanone
Predicate
INHIBITS
Object
angiotensin converting enzyme 2
13. withanoside V INHIBITS angiotensin converting enzyme 2
Subject
withanoside V
Predicate
INHIBITS
Object
angiotensin converting enzyme 2
14. Withania somnifera (plant) LOCATION_OF Withanolides
Subject
Withania somnifera (plant)
Predicate
LOCATION_OF
Object
Withanolides
ABSTRACT
SARS-CoV-2 outbreak in China in December 2019 and its spread as worldwide pandemic has been a major global health crisis. Extremely high infection and mortality rate has severely affected all sectors of life and derailed the global economy. While drug and vaccine development have been prioritized and have made significant progression, use of phytochemicals and herbal constituents is deemed as a low-cost, safer and readily available alternative. We investigated therapeutic efficacy of eight withanolides (derived from Ashwagandha) against the angiotensin-converting enzyme 2 (ACE2) proteins, a target cell surface receptor for SARS-CoV-2 and report results on the (i) computational analyses including binding affinity and stable interactions with ACE2, occupancy of ACE2 residues in making polar and nonpolar interactions with different withanolides/ligands and (2) in vitro mRNA and protein analyses using human cancer (A549, MCF7 and HSC3) cells. We found that among all withanolides, Withaferin-A, Withanone, Withanoside-IV and Withanoside-V significantly inhibited the ACE2 expression. Analysis of withanolides-rich aqueous extracts derived from Ashwagandha leaves and stem showed a higher ACE2 inhibitory potency of stem-derived extracts. Taken together, we demonstrated the inhibitory potency of Ashwagandha withanolides and its aqueous extracts against ACE2.Communicated by Ramaswamy H. Sarma.
Keywords

Full text: Available Collection: International databases Database: MEDLINE Topics: Traditional medicine / Vaccines Language: English Journal: J Biomol Struct Dyn Year: 2021 Document Type: Article Affiliation country: 07391102.2021.1902858

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Full text: Available Collection: International databases Database: MEDLINE Topics: Traditional medicine / Vaccines Language: English Journal: J Biomol Struct Dyn Year: 2021 Document Type: Article Affiliation country: 07391102.2021.1902858