SwePub
Sök i LIBRIS databas

  Utökad sökning

onr:"swepub:oai:DiVA.org:su-188191"
 

Sökning: onr:"swepub:oai:DiVA.org:su-188191" > In silico drug disc...

  • Ibrahim, Mahmoud A. A. (författare)

In silico drug discovery of major metabolites from spices as SARS-CoV-2 main protease inhibitors

  • Artikel/kapitelEngelska2020

Förlag, utgivningsår, omfång ...

  • Elsevier BV,2020
  • printrdacarrier

Nummerbeteckningar

  • LIBRIS-ID:oai:DiVA.org:su-188191
  • https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-188191URI
  • https://doi.org/10.1016/j.compbiomed.2020.104046DOI

Kompletterande språkuppgifter

  • Språk:engelska
  • Sammanfattning på:engelska

Ingår i deldatabas

Klassifikation

  • Ämneskategori:ref swepub-contenttype
  • Ämneskategori:art swepub-publicationtype

Anmärkningar

  • Coronavirus Disease 2019 (COVID-19) is an infectious illness caused by Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), originally identified in Wuhan, China (December 2019) and has since expanded into a pandemic. Here, we investigate metabolites present in several common spices as possible inhibitors of COVID-19. Specifically, 32 compounds isolated from 14 cooking seasonings were examined as inhibitors for SARS-CoV-2 main protease (MPrn), which is required for viral multiplication. Using a drug discovery approach to identify possible antiviral leads, in silico molecular docking studies were performed. Docking calculations revealed a high potency of salvianolic acid A and curcumin as MPr inhibitors with binding energies of 9.7 and 9.2 kcal/mol, respectively. Binding mode analysis demonstrated the ability of salvianolic acid A and curcumin to form nine and six hydrogen bonds, respectively with amino acids proximal to MPr 's active site. Stabilities and binding affinities of the two identified natural spices were calculated over 40 ns molecular dynamics simulations and compared to an antiviral protease inhibitor (lopinavir). Molecular mechanics-generalized Born surface area energy calculations revealed greater salvianolic acid A affinity for the enzyme over curcumin and lopinavir with energies of 44.8, 34.2 and 34.8 kcal/mol, respectively. Using a STRING database, protein-protein interactions were identified for salvianolic acid A included the biochemical signaling genes ACE, MAPK14 and ESR1; and for curcumin, EGFR and TNF. This study establishes salvianolic acid A as an in silico natural product inhibitor against the SARS-CoV-2 main protease and provides a promising inhibitor lead for in vitro enzyme testing.

Ämnesord och genrebeteckningar

Biuppslag (personer, institutioner, konferenser, titlar ...)

  • Abdelrahman, Alaa H. M. (författare)
  • Hussien, Taha A. (författare)
  • Badr, Esraa A. A. (författare)
  • Mohamed, Tarik A. (författare)
  • El-Seedi, Hesham R.Stockholms universitet,Institutionen för molekylär biovetenskap, Wenner-Grens institut,Jiangsu University, China(Swepub:su)heel9493 (författare)
  • Pare, Paul W. (författare)
  • Efferth, Thomas (författare)
  • Hegazy, Mohamed-Elamir F. (författare)
  • Stockholms universitetInstitutionen för molekylär biovetenskap, Wenner-Grens institut (creator_code:org_t)

Sammanhörande titlar

  • Ingår i:Computers in Biology and Medicine: Elsevier BV1260010-48251879-0534

Internetlänk

Hitta via bibliotek

Till lärosätets databas

Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.

 
pil uppåt Stäng

Kopiera och spara länken för att återkomma till aktuell vy