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PKP Metadata Items |
Metadata for this Document |
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| 1. |
Title |
Title of document |
Molecular Docking against SARS-CoV-2 Variants, Antiviral, Dynamics and Quantum Chemical Modeling of Mannopyranoside Derivatives |
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| 2. |
Creator |
Author's name, affiliation, country |
S. M. A. Kawsar; Professor
Laboratory of Carbohydrate & Nucleoside Chemistry
Department of Chemistry, Faculty of Science
UNIVERSITY OF CHITTAGONG, Chittagong 4331, Bangladesh Tel.: +880-31-2606001-10, Extn. 4302 (Office)
Mobile: +88 01762717081, Fax- +880-31-2606014
E-mail: akawsarabe@yahoo.com; Bangladesh |
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| 2. |
Creator |
Author's name, affiliation, country |
J. Ferdous; Bangladesh |
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| 2. |
Creator |
Author's name, affiliation, country |
M. K. Hossain; Bangladesh |
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Creator |
Author's name, affiliation, country |
A. Kumer |
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| 2. |
Creator |
Author's name, affiliation, country |
S. Akash |
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| 2. |
Creator |
Author's name, affiliation, country |
U. Chakma |
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| 3. |
Subject |
Discipline(s) |
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| 3. |
Subject |
Keyword(s) |
Spike glycoprotein alpha, beta and delta variant; Docking; Molecular dynamics; PASS; ADMET |
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| 4. |
Description |
Abstract |
Researchers worldwide are prompting their hard and soul effort to develop the best possible therapeutic options to eliminate vaccination-related difficulties to effectively manage SARS-CoV-2, which is now sweeping the world. The present study was undertaken to investigate the computational properties of methyl α-D-mannopyranoside and its designed derivatives to assess their thermophysical and biochemical parameters. The PASS prediction score was reported to be 0.233<Pa<0.403 for antiviral, 0.473<Pa<0.569 for antibacterial, 0.628<Pa<0.680 for antifungal, and 0.242<Pa<0.349 for antibiotic. For this purpose, previously synthesized potential derivatives of methyl α-D-mannopyranoside were assessed with six different variants of the COVID-19 protein and docking studies by AutoDock. The highest binding affinity from the molecular docking score was obtained at -8.5 against the alpha variant (PDB ID 7EKF) in L06 against each of the SARS-CoV-2 targeted proteins. In addition, good energy values were found against the SARS-CoV-2 spike glycoprotein (PDB ID 6vxx), Omicron variant (PDB ID 7T9J) and Delta variant (PDB ID 7V8B). Although all the synthesized compounds have opposed to standard affinities, the docking scores of newly derivative compounds were found to be the highest in contrast to the alpha variant (PDB ID 7EKF) (-8.5 kcal/mol), where the standard Molnupiravir has been shown to be -6.9 kcal/mol against the alpha variant. In addition, all possible candidates for the new drug show an excellent pharmacokinetic profile, are noncarcinogenic, are highly water soluble, fulfill PASS prediction, and have drug-likeness that meets all the pharmacokinetic parameters. Therefore, this methyl-α-D-mannopyranoside and its derivatives might be useful to inhibit the mentioned COVID-19 variants as a potential drug(s) candidate. |
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Publisher |
Organizing agency, location |
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Contributor |
Sponsor(s) |
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| 7. |
Date |
(YYYY-MM-DD) |
18-10-2023
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| 8. |
Type |
Status & genre |
Peer-reviewed Article |
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| 8. |
Type |
Type |
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| 9. |
Format |
File format |
PDF |
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| 10. |
Identifier |
Uniform Resource Identifier |
https://revues.imist.ma/index.php/morjchem/article/view/42045 |
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| 10. |
Identifier |
Digital Object Identifier (DOI) |
https://doi.org/10.48317/IMIST.PRSM/morjchem-v11i04.42045 |
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| 11. |
Source |
Title; vol., no. (year) |
Moroccan Journal of Chemistry; Vol 11, No 04 (2023): pp. 897-1318 |
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| 12. |
Language |
English=en |
en |
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| 13. |
Relation |
Supp. Files |
Cover letter (322KB)
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| 14. |
Coverage |
Geo-spatial location, chronological period, research sample (gender, age, etc.) |
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| 15. |
Rights |
Copyright and permissions |
Copyright (c) 2023 Moroccan Journal of Chemistry
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