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Insight into DNA Gyrase inhibition using quantitative structure-Activity relationships and structure-based drug design approaches
Derouicha, Matmour; Yassine, Merad; Houari, Toumi; Aziz, Yasri.
  • Derouicha, Matmour; Therapeutic Chemistry Laboratory, Department of Pharmacy, University of Sidi Bel-Abbes, 22000. . Central Laboratory, University Hospital Center of Sidi Bel-Abbes, 22000. Research in Pharmaceutical Development Laboratory, Pharmacovigilance Department, University Hospital Center 1st November, University of Oran. Sidi Bel-Abbes. DZ
  • Yassine, Merad; Central Laboratory, University Hospital Center of Sidi Bel-Abbes, 22000. Sidi Bel-Abbes. DZ
  • Houari, Toumi; Research in Pharmaceutical Development Laboratory, Pharmacovigilance Department, University Hospital Center 1st November, University of Oran, 31000. Oran. DZ
  • Aziz, Yasri; General Directorate of Scientific Research and Technological Development (DGRSDT), Algiers. Algiers. DZ
Batna Journal of Medical Sciences (online) ; 9(2): 53-56, 2022. figures, tables
Artigo em Inglês | AIM | ID: biblio-1412158
ABSTRACT
The emergence of certain bacterial strains resistant to antibiotics has become a major public health problem, hence the need to develop new antibiotic molecules. Bacterial DNA gyrase, a type II DNA topoisomerase found in all bacteria is a proven target for antibacterial chemotherapy. Our objective is designing novel DNA Gyrase inhibitors using Quantitative StructureActivity Relationships and Structure-Based Drug Design Approaches. We used bioinformatics tools, biological databases like PDB (Protein DataBank), Binding Databases and software's like, MarvinView, MarvinSketch, PyMOL, AutoDockTools-1.5.6. The 3D crystal structure of DNA Gyrase was extracted from PDB (code 4DHU) and we characterized the active site. Using 83 compounds with different Ki were extracted from Binding Databases, we built and validated a QSAR Model (PLS regression) and we confirmed the interesting correlation between predicted and experimental Ki (R2=0,843). Four molecules were chosen to be docked into DNA Gyrase active site using AutoDockTools. The compound which has the low Ki (Benzimidazole urea analogue 5) shows more binding affinity with score value of ΔG= -8,6 kcal/mol than the others compounds. So, it would be very interesting to synthesis this promising compound and to test in vitro its antibacterial properties.

Assuntos

Texto completo: DisponíveL Índice: AIM (África) Assunto principal: DNA Bacteriano / Desenho de Fármacos / DNA Girase Tipo de estudo: Estudo prognóstico Idioma: Inglês Revista: Batna Journal of Medical Sciences (online) Ano de publicação: 2022 Tipo de documento: Artigo Instituição/País de afiliação: Central Laboratory, University Hospital Center of Sidi Bel-Abbes, 22000/DZ / General Directorate of Scientific Research and Technological Development (DGRSDT), Algiers/DZ / Research in Pharmaceutical Development Laboratory, Pharmacovigilance Department, University Hospital Center 1st November, University of Oran, 31000/DZ / Therapeutic Chemistry Laboratory, Department of Pharmacy, University of Sidi Bel-Abbes, 22000/DZ

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Texto completo: DisponíveL Índice: AIM (África) Assunto principal: DNA Bacteriano / Desenho de Fármacos / DNA Girase Tipo de estudo: Estudo prognóstico Idioma: Inglês Revista: Batna Journal of Medical Sciences (online) Ano de publicação: 2022 Tipo de documento: Artigo Instituição/País de afiliação: Central Laboratory, University Hospital Center of Sidi Bel-Abbes, 22000/DZ / General Directorate of Scientific Research and Technological Development (DGRSDT), Algiers/DZ / Research in Pharmaceutical Development Laboratory, Pharmacovigilance Department, University Hospital Center 1st November, University of Oran, 31000/DZ / Therapeutic Chemistry Laboratory, Department of Pharmacy, University of Sidi Bel-Abbes, 22000/DZ