Novel Benzimidazole-Based Compounds as Antimicrobials: Synthesis, Molecular Docking, Molecular Dynamics and in silico ADME Profile Studies
- ERYILMAZ, MÜJDE
- Gürpınar, Suna Sibel
- Şen, Hasan Tahsin
- YEŞİLÇAYIR, ELİF
- ÇELİK, İSMAİL
- Kilcigil, Gülgün
DOIAbstract
Some novel benzimidazole derivatives were synthesized and their antimicrobial activities were evaluated. Compounds 3a and 3b exhibited excellent antibacterial activity with MIC values <4 µg/mL against Staphylococcus aureus ATCC 29213 (MSSA) and Staphylococcus aureus ATCC 43300 (MRSA). Molecular docking analyzes of compounds with MIC values of 16 µg/mL and below against gram-positive bacteria and fungi were performed using FabH (β-ketoacyl-acyl carrier protein synthase III) as bacterial protein and CYP51 (sterol 14α-demethylase) as the fungal target protein. According to the molecular docking analysis, it was calculated that sufficient protein-ligand interaction energy was liberated between the compounds 2f, 3a, 3b, 3e and 3h and the antibac...
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