In Silico Mining of Terpenes from Red-Sea Invertebrates for SARS-CoV-2 Main Protease (M-pro) Inhibitors

↓ Direkt till sidans innehåll
↓ Direkt till sidans sekundära innehåll (sidomenyn)

Search: onr:"swepub:oai:DiVA.org:su-194363" > In Silico Mining of...

1 of 1
Previous record
Next record
To hitlist

In Silico Mining of Terpenes from Red-Sea Invertebrates for SARS-CoV-2 Main Protease (M-pro) Inhibitors

Ibrahim, Mahmoud A. A. (author)

Abdelrahman, Alaa H. M. (author)

Mohamed, Tarik A. (author)

Atia, Mohamed A. M. (author)

Al-Hammady, Montaser A. M. (author)

Abdeljawaad, Khlood A. A. (author)

Elkady, Eman M. (author)

Moustafa, Mahmoud F. (author)

Alrumaihi, Faris (author)

Allemailem, Khaled S. (author)

El-Seedi, Hesham R. (author): Stockholms universitet,Institutionen för molekylär biovetenskap, Wenner-Grens institut,El-Menoufia University, Egypt; Jiangsu University, China

Paré, Paul W. (author)

Efferth, Thomas (author)

Hegazy, Mohamed-Elamir F. (author)

show less...

(creator_code:org_t)

2021-04-05
2021
English.
In: Molecules. - : MDPI AG. - 1431-5157 .- 1420-3049. ; 26:7

Related links:: https://doi.org/10.3...; show more...; https://www.mdpi.com...; https://urn.kb.se/re...; https://doi.org/10.3...; show less...

Journal article (peer-reviewed)

Abstract Subject headings

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is the causative agent for the COVID-19 pandemic, which generated more than 1.82 million deaths in 2020 alone, in addition to 83.8 million infections. Currently, there is no antiviral medication to treat COVID-19. In the search for drug leads, marine-derived metabolites are reported here as prospective SARS-CoV-2 inhibitors. Two hundred and twenty-seven terpene natural products isolated from the biodiverse Red-Sea ecosystem were screened for inhibitor activity against the SARS-CoV-2 main protease (M-pro) using molecular docking and molecular dynamics (MD) simulations combined with molecular mechanics/generalized Born surface area binding energy calculations. On the basis of in silico analyses, six terpenes demonstrated high potency as M-pro inhibitors with Delta G(binding) <= -40.0 kcal/mol. The stability and binding affinity of the most potent metabolite, erylosides B, were compared to the human immunodeficiency virus protease inhibitor, lopinavir. Erylosides B showed greater binding affinity towards SARS-CoV-2 M-pro than lopinavir over 100 ns with Delta G(binding) values of -51.9 vs. -33.6 kcal/mol, respectively. Protein-protein interactions indicate that erylosides B biochemical signaling shares gene components that mediate severe acute respiratory syndrome diseases, including the cytokine- and immune-signaling components BCL2L1, IL2, and PRKC. Pathway enrichment analysis and Boolean network modeling were performed towards a deep dissection and mining of the erylosides B target-function interactions. The current study identifies erylosides B as a promising anti-COVID-19 drug lead that warrants further in vitro and in vivo testing.

Subject headings

NATURVETENSKAP -- Biologi (hsv//swe)
NATURAL SCIENCES -- Biological Sciences (hsv//eng)
MEDICIN OCH HÄLSOVETENSKAP -- Medicinsk bioteknologi -- Medicinsk bioteknologi (hsv//swe)
MEDICAL AND HEALTH SCIENCES -- Medical Biotechnology -- Medical Biotechnology (hsv//eng)

Keyword

drug discovery
marine natural products
molecular docking
molecular dynamics
SARS-CoV-2 main protease
virtual drug screening

Publication and Content Type

ref (subject category)
art (subject category)

Find in a library

Molecules (Search for host publication in LIBRIS)

To the university's database

1 of 1
Previous record
Next record
To hitlist

Find more in SwePub

By the author/editor: Ibrahim, Mahmoud ...; Abdelrahman, Ala ...; Mohamed, Tarik A ...; Atia, Mohamed A. ...; Al-Hammady, Mont ...; Abdeljawaad, Khl ...; show more...; Elkady, Eman M.; Moustafa, Mahmou ...; Alrumaihi, Faris; Allemailem, Khal ...; El-Seedi, Hesham ...; Paré, Paul W.; Efferth, Thomas; Hegazy, Mohamed- ...; show less...

About the subject

NATURAL SCIENCES: NATURAL SCIENCES; and Biological Scien ...

MEDICAL AND HEALTH SCIENCES: MEDICAL AND HEAL ...; and Medical Biotechn ...; and Medical Biotechn ...

Articles in the publication: Molecules

By the university: Stockholm University

Search outside SwePub

Extend your search to:: Google; Google Book Search; Google Scholar

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.

LIBRIS.kb.se