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Identification of P...
Identification of Potential SARS-CoV-2 Main Protease and Spike Protein Inhibitors from the Genus Aloe: An In Silico Study for Drug Development
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Abouelela, M. E. (författare)
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Assaf, H. K. (författare)
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Abdelhamid, R. A. (författare)
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Elkhyat, E. S. (författare)
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Sayed, A. M. (författare)
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Oszako, T. (författare)
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Belbahri, L. (författare)
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- El Zowalaty, Ahmed E (författare)
- Gothenburg University,Göteborgs universitet,Institutionen för kliniska vetenskaper, Avdelningen för kirurgi,Wallenberg Centre for Molecular and Translational Medicine,Sahlgrenska Centrum för Cancerforskning (SCCR),Institute of Clinical Sciences, Department of Surgery,Sahlgrenska Center for Cancer Research (SCCR)
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Abdelkader, M. S. A. (författare)
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(creator_code:org_t)
- 2021-03-21
- 2021
- Engelska.
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Ingår i: Molecules. - : MDPI AG. - 1420-3049. ; 26:6
- Relaterad länk:
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https://www.mdpi.com...
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https://gup.ub.gu.se...
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https://doi.org/10.3...
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Abstract
Ämnesord
Stäng
- Severe acute respiratory syndrome coronavirus (SARS-CoV-2) disease is a global rapidly spreading virus showing very high rates of complications and mortality. Till now, there is no effective specific treatment for the disease. Aloe is a rich source of isolated phytoconstituents that have an enormous range of biological activities. Since there are no available experimental techniques to examine these compounds for antiviral activity against SARS-CoV-2, we employed an in silico approach involving molecular docking, dynamics simulation, and binding free energy calculation using SARS-CoV-2 essential proteins as main protease and spike protein to identify lead compounds from Aloe that may help in novel drug discovery. Results retrieved from docking and molecular dynamics simulation suggested a number of promising inhibitors from Aloe. Root mean square deviation (RMSD) and root mean square fluctuation (RMSF) calculations indicated that compounds 132, 134, and 159 were the best scoring compounds against main protease, while compounds 115, 120, and 131 were the best scoring ones against spike glycoprotein. Compounds 120 and 131 were able to achieve significant stability and binding free energies during molecular dynamics simulation. In addition, the highest scoring compounds were investigated for their pharmacokinetic properties and drug-likeness. The Aloe compounds are promising active phytoconstituents for drug development for SARS-CoV-2.
Ämnesord
- NATURVETENSKAP -- Biologi -- Biokemi och molekylärbiologi (hsv//swe)
- NATURAL SCIENCES -- Biological Sciences -- Biochemistry and Molecular Biology (hsv//eng)
- MEDICIN OCH HÄLSOVETENSKAP -- Medicinska och farmaceutiska grundvetenskaper -- Farmakologi och toxikologi (hsv//swe)
- MEDICAL AND HEALTH SCIENCES -- Basic Medicine -- Pharmacology and Toxicology (hsv//eng)
Nyckelord
- COVID-19
- SARS-CoV-2
- Aloe
- docking
- MD simulation
- main protease
- spike
- glycoprotein
- var natalensis berger
- chemical-constituents
- saponaria-haw
- tetrahydroanthracene derivatives
- structure elucidation
- c-glucosylanthrones
- chromone components
- molecular-dynamics
- antiviral
- activity
- callus-tissue
- Biochemistry & Molecular Biology
- Chemistry
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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