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PKP Metadata Items |
Metadata for this Document |
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| 1. |
Title |
Title of document |
in silico studies of 1,4-disubstituted 1,2,3-triazole with amide functionality antimicrobial evaluation against Escherichia coli using 3D-QSAR, molecular docking, and ADMET properties |
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| 2. |
Creator |
Author's name, affiliation, country |
Y. Koubi, H. Hajji, Y. Moukhliss, K. El Khatabi, Y. El Masaoudy, H. aghat M.A. Ajana, M. Bouachrine, T. Lakhlifi; Morocco |
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| 3. |
Subject |
Discipline(s) |
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| 3. |
Subject |
Keyword(s) |
3D-QSAR, E. coli- y-randomization, molecular docking, ADMET, CoMFA, CoMSIA |
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| 4. |
Description |
Abstract |
E. coli are microbes responsible for the development of urinary tract cancer in women, therefore, the discovery of new antimicrobial agents by computer chemistry allows to improve and provide the new compounds with antimicrobial activity, it is necessary to carry out a 3D-QSAR (quantitative three-dimensional structure-activity) study of antimicrobial analogues to study the validity of this study by statistical parameters. We established the 3D-QSAR model from the comparative analysis of the molecular field (CoMFA)and the comparative analysis of molecular similarity indices (CoMSIA), The most tabular modulus of which is obtained by the CoMFA model (Q2=0,71; R2=0.98; R=0.97) and the best comparative model of acceptor and hydrophobic molecular similarity indices (CoMSIA /AH) (Q2=0.69; R2 = 0.96; R =0.94). To test the validity of the two models, we need to compute the SEE, t-F and their y-randomization for the training set, and the parameters of k. Roy de A. Golbraikh, A. Tropsha for the test set. The CoMFA model analysis shows that the activity of the antimicrobial molecules in our study is influenced by the steric effect and by the acceptor effect of hydrogen for the CoMSIA/AH model, in particular the molecular docking results we show that the interest of amino acids has a direct influence on antimicrobial activity, based on this result we have proposed 4 molecules with antimicrobial activity. These molecules are tested by analyzing their ADMET properties and their drug similarity. |
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| 5. |
Publisher |
Organizing agency, location |
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| 6. |
Contributor |
Sponsor(s) |
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| 7. |
Date |
(YYYY-MM-DD) |
04-09-2022
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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/34292 |
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| 10. |
Identifier |
Digital Object Identifier (DOI) |
https://doi.org/10.48317/IMIST.PRSM/morjchem-v10i4.34292 |
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| 11. |
Source |
Title; vol., no. (year) |
Moroccan Journal of Chemistry; Vol 10, No 4 (2022) |
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| 12. |
Language |
English=en |
en |
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| 13. |
Relation |
Supp. Files |
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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) 2022 Moroccan Journal of Chemistry
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