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Molecular docking studies for the identifications of novel antimicrobial compounds targeting of staphylococcus aureus


 
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1. Title Title of document Molecular docking studies for the identifications of novel antimicrobial compounds targeting of staphylococcus aureus
 
2. Creator Author's name, affiliation, country N. Aoumeur; Laboratory of Process Engineering and Environment, Faculty of Oran, University of Sciences and Technologies of Oran (MB-USTO), BP150, 31000, Oran , Algeria.; Algeria
 
2. Creator Author's name, affiliation, country S. Belaidi; Laboratory of Molecular Chemistry and Environment, Group of Computational and pharmaceutical Chemistry, University of Biskra, BP145, 07000, Biskra, Algeria.; Algeria
 
2. Creator Author's name, affiliation, country N. Tchouar; Laboratory of Process Engineering and Environment, Faculty of Oran, University of Sciences and Technologies of Oran (MB-USTO), BP150, 31000, Oran , Algeria; Algeria
 
2. Creator Author's name, affiliation, country M. Ouassaf; Laboratory of Molecular Chemistry and Environment, Group of Computational and pharmaceutical Chemistry, University of Biskra, BP145, 07000, Biskra, Algeria.; Algeria
 
2. Creator Author's name, affiliation, country T. Lanez; Valorization and Technology of Sahara Resources Laboratory, University of El Oued, BP789, 39000, El Oued, Algeria; Algeria
 
2. Creator Author's name, affiliation, country S. Chtita; Laboratory of Physical Chemistry of Materials, Faculty of Sciences Ben M’Sik, Hassan II University of Casablanca, BP. 7955 Sidi Othmane, Casablanca, Morocco; Morocco
 
3. Subject Discipline(s)
 
3. Subject Keyword(s) ,3,4-thiadiazol, NPHACT, NPHADMT, antimicrobial, molecular docking, Staphylococcus aureus
 
4. Description Abstract

This work  include several advanced molecular docking tools to study the interactions of our newly synthesized 1,3,4-thiadiazole  derivatives in the active site of penicillin binding protein and DNA gyrase against Staphylococcus aureus, the enzymes targeted for antimicrobial agents. Results such as MolDock scores, binding energies, residue binding distances, etc. were identified and discussed in this present research. The molecules with best docking results were selected in order to calculate drug likeness and bioavailability using Molinspiration software. All the compounds obey Lipinski’s rule and its extension and showed drug likeness. The pharmacokinetic parameters study was done using the AdmetSAR to display ADME and toxicity properties of these antimicrobial.
 
5. Publisher Organizing agency, location
 
6. Contributor Sponsor(s)
 
7. Date (YYYY-MM-DD) 14-02-2021
 
8. Type Status & genre Peer-reviewed Article
 
8. Type Type
 
9. Format File format PDF
 
10. Identifier Uniform Resource Identifier https://revues.imist.ma/index.php/morjchem/article/view/19884
 
10. Identifier Digital Object Identifier (DOI) https://doi.org/10.48317/IMIST.PRSM/morjchem-v9i2.19884
 
11. Source Title; vol., no. (year) Moroccan Journal of Chemistry; Vol 9, No 2 (2021)
 
12. Language English=en en
 
13. Relation Supp. Files Antiplagiat (155KB)
 
14. Coverage Geo-spatial location, chronological period, research sample (gender, age, etc.)
 
15. Rights Copyright and permissions Copyright (c) 2021 Moroccan Journal of Chemistry