Sökning: WFRF:(Mohamed Tarik A.) >
Blue Biotechnology :
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Ibrahim, Mahmoud A. A.Minia Univ, Fac Sci, Chem Dept, Computat Chem Lab, Al Minya 61519, Egypt.
(författare)
Blue Biotechnology : Computational Screening of Sarcophyton Cembranoid Diterpenes for SARS-CoV-2 Main Protease Inhibition
- Artikel/kapitelEngelska2021
Förlag, utgivningsår, omfång ...
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2021-07-13
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MDPI,2021
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electronicrdacarrier
Nummerbeteckningar
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LIBRIS-ID:oai:DiVA.org:uu-451561
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https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-451561URI
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https://doi.org/10.3390/md19070391DOI
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https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-197350URI
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Språk:engelska
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Sammanfattning på:engelska
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Ämneskategori:ref swepub-contenttype
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Ämneskategori:art swepub-publicationtype
Anmärkningar
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The coronavirus pandemic has affected more than 150 million people, while over 3.25 million people have died from the coronavirus disease 2019 (COVID-19). As there are no established therapies for COVID-19 treatment, drugs that inhibit viral replication are a promising target; specifically, the main protease (M-pro) that process CoV-encoded polyproteins serves as an Achilles heel for assembly of replication-transcription machinery as well as down-stream viral replication. In the search for potential antiviral drugs that target M-pro, a series of cembranoid diterpenes from the biologically active soft-coral genus Sarcophyton have been examined as SARS-CoV-2 M-pro inhibitors. Over 360 metabolites from the genus were screened using molecular docking calculations. Promising diterpenes were further characterized by molecular dynamics (MD) simulations based on molecular mechanics-generalized Born surface area (MM-GBSA) binding energy calculations. According to in silico calculations, five cembranoid diterpenes manifested adequate binding affinities as M-pro inhibitors with Delta G(binding) < -33.0 kcal/mol. Binding energy and structural analyses of the most potent Sarcophyton inhibitor, bislatumlide A (340), was compared to darunavir, an HIV protease inhibitor that has been recently subjected to clinical-trial as an anti-COVID-19 drug. In silico analysis indicates that 340 has a higher binding affinity against M-pro than darunavir with Delta G(binding) values of -43.8 and -34.8 kcal/mol, respectively throughout 100 ns MD simulations. Drug-likeness calculations revealed robust bioavailability and protein-protein interactions were identified for 340; biochemical signaling genes included ACE, MAPK14 and ESR1 as identified based on a STRING database. Pathway enrichment analysis combined with reactome mining revealed that 340 has the capability to re-modulate the p38 MAPK pathway hijacked by SARS-CoV-2 and antagonize injurious effects. These findings justify further in vivo and in vitro testing of 340 as an antiviral agent against SARS-CoV-2.
Ämnesord och genrebeteckningar
Biuppslag (personer, institutioner, konferenser, titlar ...)
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Abdelrahman, Alaa H. M.Minia Univ, Fac Sci, Chem Dept, Computat Chem Lab, Al Minya 61519, Egypt.
(författare)
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Khalifa, Shaden A. M.Stockholms universitet,Institutionen för molekylär biovetenskap, Wenner-Grens institut,Stockholm Univ, Wenner Gren Inst, Dept Mol Biosci, S-10691 Stockholm, Sweden.(Swepub:su)shkha
(författare)
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Mohamed, Tarik A.Qassim Univ, Coll Appl Med Sci, Dept Med Labs, Buraydah 51452, Saudi Arabia.
(författare)
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Moustafa, Mahmoud F.King Khalid Univ, Coll Sci, Dept Biol, Abha 9004, Saudi Arabia.;South Valley Univ, Fac Sci, Dept Bot & Microbiol, Qena 83523, Egypt.
(författare)
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Hakami, Abdulrahim R.King Khalid Univ, Coll Appl Med Sci, Dept Clin Lab Sci, Abha 61481, Saudi Arabia.
(författare)
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Khalifa, Shaden A. M.Stockholm Univ, Wenner Gren Inst, Dept Mol Biosci, S-10691 Stockholm, Sweden.
(författare)
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Alhumaydhi, Fahad A.Qassim Univ, Coll Appl Med Sci, Dept Med Labs, Buraydah 51452, Saudi Arabia.
(författare)
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Alrumaihi, FarisQassim Univ, Coll Appl Med Sci, Dept Med Labs, Buraydah 51452, Saudi Arabia.
(författare)
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Abidi, Syed HaniAga Khan Univ, Dept Biol & Biomed Sci, Karachi 74800, Pakistan.
(författare)
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Allemailem, Khaled S.Qassim Univ, Coll Appl Med Sci, Dept Med Labs, Buraydah 51452, Saudi Arabia.
(författare)
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Efferth, ThomasJohannes Gutenberg Univ Mainz, Inst Pharmaceut & Biomed Sci, Dept Pharmaceut Biol, Staudinger Weg 5, D-55128 Mainz, Germany.
(författare)
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Soliman, Mahmoud E.Univ KwaZulu Natal, Sch Hlth Sci, Mol Modelling & Drug Design Res Grp, ZA-4000 Durban, South Africa.
(författare)
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Pare, Paul W.Texas Tech Univ, Dept Chem & Biochem, Lubbock, TX 79409 USA.
(författare)
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El-Seedi, Hesham R.Uppsala universitet,Farmakognosi,Menoufia Univ, Fac Sci, Dept Chem, Shibin Al Kawm 32512, Egypt.;Jiangsu Univ, Int Res Ctr Food Nutr & Safety, Zhenjiang 212013, Jiangsu, Peoples R China.(Swepub:uu)heels173
(författare)
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Hegazy, Mohamed-Elamir F.Natl Res Ctr, Chem Med Plants Dept, 33 El Bohouth St, Giza 12622, Egypt.;Johannes Gutenberg Univ Mainz, Inst Pharmaceut & Biomed Sci, Dept Pharmaceut Biol, Staudinger Weg 5, D-55128 Mainz, Germany.
(författare)
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Atia, Mohamed A. M.Agr Res Ctr ARC, Agr Genet Engn Res Inst AGERI, Genome Mapping Dept, Mol Genet & Genome Mapping Lab, Giza 12619, Egypt.;Natl Res Ctr, Chem Med Plants Dept, 33 El Bohouth St, Giza 12622, Egypt.
(författare)
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Minia Univ, Fac Sci, Chem Dept, Computat Chem Lab, Al Minya 61519, Egypt.Institutionen för molekylär biovetenskap, Wenner-Grens institut
(creator_code:org_t)
Sammanhörande titlar
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Ingår i:Marine Drugs: MDPI19:71660-3397
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Ibrahim, Mahmoud ...
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Abdelrahman, Ala ...
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Khalifa, Shaden ...
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Mohamed, Tarik A ...
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Moustafa, Mahmou ...
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Hakami, Abdulrah ...
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Alhumaydhi, Faha ...
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Alrumaihi, Faris
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Abidi, Syed Hani
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Efferth, Thomas
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Soliman, Mahmoud ...
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Pare, Paul W.
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Atia, Mohamed A. ...
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