New thieno[2,3-b]pyridine-based compounds: Synthesis, molecular modelling, antibacterial and antifungal activities

New thieno[2,3-b]pyridine clubbed various thiazole ring systems were synthesized by the reaction of 2-(1-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)ethylidene)hydrazine-1-carbothioa mide with chloroacetone, phenacyl chloride, and chloroacetic acid. The molecular modeling of the synthesized compounds using DFT/B3LYP methodology revealed that all have a low HOMO and LUMO energies,-4.85 --5.52and-2.79 --3.62,respectively, where the compound 10 has the highest values. The targeting thienopyridine analogues with various thiazole moieties 3-10 was assessed in order to create new antimicrobial agents and compared with ampicillin, gentamicin and miconazole as reference antibacterial and antifungal drugs. Compounds 8-10 exhibited potent antimicrobial activity against Gram positive S. aureus, Gram Gram negative E. coli bacteria, and C. albicans (antifungal), with IC50 (18.9 +/- 0.63--24.3 +/- 0.74 mg/mL), (14.2 +/- 0.41--19.5 +/- 0.6 4 mg/mL), and (19.2 +/- 0.58---23.4 +/- 0.65 mg/mL), respectively. Furthermore, Molecular docking stimulation on MOE program was applied to expect the effect and interactions of the newly thienopyridine analogues and E. coli DNA gyrase B as it expressed by PDB ID: 1AJ6.