Secondary metabolites from spice and herbs as potential multitarget inhibitors of SARS-CoV-2 proteins.
Identifieur interne : 000943 ( Main/Corpus ); précédent : 000942; suivant : 000944Secondary metabolites from spice and herbs as potential multitarget inhibitors of SARS-CoV-2 proteins.
Auteurs : Saurabh Gupta ; Vishal Singh ; Pritish Kumar Varadwaj ; Navajeet Chakravartty ; A V S Krishna Mohan Katta ; Sivarama Prasad Lekkala ; George Thomas ; Srinivasan Narasimhan ; Arjula R. Reddy ; V B Reddy LachagariSource :
- Journal of biomolecular structure & dynamics [ 1538-0254 ] ; 2020.
Abstract
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has been responsible for the current global pandemic that has caused a death toll of >1.12 million worldwide and number continues to climb in several countries. Currently, there are neither specific antiviral drugs nor vaccines for the treatment and prevention of COVID-19. We screened in silico, a group of natural spice and herbal secondary metabolites (SMs) for their inhibition efficacy against multiple target proteins of SARS-CoV-2 as well as the human angiotensin-converting enzyme 2 protein. Docking and simulation results indicated that epicatechin, embelin, hesperidin, cafestol, murrayanine and murrayaquinone-A have higher inhibition efficacy over at least one of the known antiviral drugs such as Hydroxychloroquine, Remdesivir and Ribavirin. Combination of these potentially effective SMs from their respective plant sources was analysed, and its absorption and acute oral toxicity were examined in Wistar rats and classified as category 5 as per the Globally Harmonized System. The identified SMs may be useful in the development of preventive nutraceuticals, food supplements and antiviral drugs. Communicated by Ramaswamy H. Sarma.
DOI: 10.1080/07391102.2020.1837679
PubMed: 33107812
PubMed Central: PMC7605658
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Ltd., Hyderabad, India.</nlm:affiliation></affiliation></author><author><name sortKey="Singh, Vishal" sort="Singh, Vishal" uniqKey="Singh V" first="Vishal" last="Singh">Vishal Singh</name><affiliation><nlm:affiliation>Department of Applied Sciences, Indian Institute of Information Technology, Allahabad, India.</nlm:affiliation></affiliation></author><author><name sortKey="Varadwaj, Pritish Kumar" sort="Varadwaj, Pritish Kumar" uniqKey="Varadwaj P" first="Pritish Kumar" last="Varadwaj">Pritish Kumar Varadwaj</name><affiliation><nlm:affiliation>Department of Applied Sciences, Indian Institute of Information Technology, Allahabad, India.</nlm:affiliation></affiliation></author><author><name sortKey="Chakravartty, Navajeet" sort="Chakravartty, Navajeet" uniqKey="Chakravartty N" first="Navajeet" last="Chakravartty">Navajeet Chakravartty</name><affiliation><nlm:affiliation>AgriGenome Labs Pvt. Ltd., Hyderabad, India.</nlm:affiliation></affiliation></author><author><name sortKey="Katta, A V S Krishna Mohan" sort="Katta, A V S Krishna Mohan" uniqKey="Katta A" first="A V S Krishna Mohan" last="Katta">A V S Krishna Mohan Katta</name><affiliation><nlm:affiliation>AgriGenome Labs Pvt. Ltd., Hyderabad, India.</nlm:affiliation></affiliation></author><author><name sortKey="Lekkala, Sivarama Prasad" sort="Lekkala, Sivarama Prasad" uniqKey="Lekkala S" first="Sivarama Prasad" last="Lekkala">Sivarama Prasad Lekkala</name><affiliation><nlm:affiliation>AgriGenome Labs Pvt. Ltd., Hyderabad, India.</nlm:affiliation></affiliation></author><author><name sortKey="Thomas, George" sort="Thomas, George" uniqKey="Thomas G" first="George" last="Thomas">George Thomas</name><affiliation><nlm:affiliation>AgriGenome Labs Pvt. Ltd., Kakkanad, India.</nlm:affiliation></affiliation></author><author><name sortKey="Narasimhan, Srinivasan" sort="Narasimhan, Srinivasan" uniqKey="Narasimhan S" first="Srinivasan" last="Narasimhan">Srinivasan Narasimhan</name><affiliation><nlm:affiliation>Asthagiri Herbal Research Foundation, Chennai, India.</nlm:affiliation></affiliation></author><author><name sortKey="Reddy, Arjula R" sort="Reddy, Arjula R" uniqKey="Reddy A" first="Arjula R" last="Reddy">Arjula R. Reddy</name><affiliation><nlm:affiliation>Department of Plant Sciences, University of Hyderabad, Hyderabad, India.</nlm:affiliation></affiliation></author><author><name sortKey="Reddy Lachagari, V B" sort="Reddy Lachagari, V B" uniqKey="Reddy Lachagari V" first="V B" last="Reddy Lachagari">V B Reddy Lachagari</name><affiliation><nlm:affiliation>AgriGenome Labs Pvt. Ltd., Hyderabad, India.</nlm:affiliation></affiliation></author></analytic><series><title level="j">Journal of biomolecular structure & dynamics</title><idno type="eISSN">1538-0254</idno><imprint><date when="2020" type="published">2020</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has been responsible for the current global pandemic that has caused a death toll of >1.12 million worldwide and number continues to climb in several countries. Currently, there are neither specific antiviral drugs nor vaccines for the treatment and prevention of COVID-19. We screened <i>in silico</i>, a group of natural spice and herbal secondary metabolites (SMs) for their inhibition efficacy against multiple target proteins of SARS-CoV-2 as well as the human angiotensin-converting enzyme 2 protein. Docking and simulation results indicated that epicatechin, embelin, hesperidin, cafestol, murrayanine and murrayaquinone-A have higher inhibition efficacy over at least one of the known antiviral drugs such as Hydroxychloroquine, Remdesivir and Ribavirin. Combination of these potentially effective SMs from their respective plant sources was analysed, and its absorption and acute oral toxicity were examined in Wistar rats and classified as category 5 as per the Globally Harmonized System. The identified SMs may be useful in the development of preventive nutraceuticals, food supplements and antiviral drugs. Communicated by Ramaswamy H. Sarma.</div></front></TEI><pubmed><MedlineCitation Status="Publisher" Owner="NLM"><PMID Version="1">33107812</PMID><DateRevised><Year>2021</Year><Month>05</Month><Day>07</Day></DateRevised><Article PubModel="Print-Electronic"><Journal><ISSN IssnType="Electronic">1538-0254</ISSN><JournalIssue CitedMedium="Internet"><PubDate><Year>2020</Year><Month>Oct</Month><Day>27</Day></PubDate></JournalIssue><Title>Journal of biomolecular structure & dynamics</Title><ISOAbbreviation>J Biomol Struct Dyn</ISOAbbreviation></Journal><ArticleTitle>Secondary metabolites from spice and herbs as potential multitarget inhibitors of SARS-CoV-2 proteins.</ArticleTitle><Pagination><MedlinePgn>1-20</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1080/07391102.2020.1837679</ELocationID><Abstract><AbstractText>Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has been responsible for the current global pandemic that has caused a death toll of >1.12 million worldwide and number continues to climb in several countries. Currently, there are neither specific antiviral drugs nor vaccines for the treatment and prevention of COVID-19. We screened <i>in silico</i>, a group of natural spice and herbal secondary metabolites (SMs) for their inhibition efficacy against multiple target proteins of SARS-CoV-2 as well as the human angiotensin-converting enzyme 2 protein. Docking and simulation results indicated that epicatechin, embelin, hesperidin, cafestol, murrayanine and murrayaquinone-A have higher inhibition efficacy over at least one of the known antiviral drugs such as Hydroxychloroquine, Remdesivir and Ribavirin. Combination of these potentially effective SMs from their respective plant sources was analysed, and its absorption and acute oral toxicity were examined in Wistar rats and classified as category 5 as per the Globally Harmonized System. The identified SMs may be useful in the development of preventive nutraceuticals, food supplements and antiviral drugs. Communicated by Ramaswamy H. Sarma.</AbstractText></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Gupta</LastName><ForeName>Saurabh</ForeName><Initials>S</Initials><Identifier Source="ORCID">https://orcid.org/0000-0002-1327-7389</Identifier><AffiliationInfo><Affiliation>AgriGenome Labs Pvt. Ltd., Hyderabad, India.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Singh</LastName><ForeName>Vishal</ForeName><Initials>V</Initials><AffiliationInfo><Affiliation>Department of Applied Sciences, Indian Institute of Information Technology, Allahabad, India.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Varadwaj</LastName><ForeName>Pritish Kumar</ForeName><Initials>PK</Initials><Identifier Source="ORCID">https://orcid.org/0000-0001-5706-2411</Identifier><AffiliationInfo><Affiliation>Department of Applied Sciences, Indian Institute of Information Technology, Allahabad, India.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Chakravartty</LastName><ForeName>Navajeet</ForeName><Initials>N</Initials><Identifier Source="ORCID">https://orcid.org/0000-0002-0663-0113</Identifier><AffiliationInfo><Affiliation>AgriGenome Labs Pvt. Ltd., Hyderabad, India.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Katta</LastName><ForeName>A V S Krishna Mohan</ForeName><Initials>AVSKM</Initials><AffiliationInfo><Affiliation>AgriGenome Labs Pvt. Ltd., Hyderabad, India.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Lekkala</LastName><ForeName>Sivarama Prasad</ForeName><Initials>SP</Initials><Identifier Source="ORCID">https://orcid.org/0000-0002-4973-0659</Identifier><AffiliationInfo><Affiliation>AgriGenome Labs Pvt. Ltd., Hyderabad, India.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Thomas</LastName><ForeName>George</ForeName><Initials>G</Initials><Identifier Source="ORCID">https://orcid.org/0000-0003-1914-5923</Identifier><AffiliationInfo><Affiliation>AgriGenome Labs Pvt. 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