Design, synthesis, antimicrobial activity and computational studies of novel azo linked substituted benzimidazole, benzoxazole and benzothiazole derivatives

• Published in: Computational biology and chemistry Vol. 78; pp. 330 - 337
• Main Authors: Mishra, Virendra R., Ghanavatkar, Chaitannya W., Mali, Suraj N., Qureshi, Shahnawaz I., Chaudhari, Hemchandra K., Sekar, Nagaiyan
• Format: Journal Article
• Language: English
• Published: England Elsevier Ltd 01.02.2019
• Subjects: Density functional theory; Heterocyclic azo dyes; Molecular docking; REMA assay; Heterocyclic azo dyes; Density functional theory; Molecular docking; REMA assay
• ISSN: 1476-9271; 1476-928X; 1476-928X
• DOI: 10.1016/j.compbiolchem.2019.01.003

[Display omitted] Novel azo linked substituted benzimidazole, benzoxazole, and benzothiazole were synthesized by diazo coupling and characterized by 1H NMR, elemental analysis, FTIR and UV–vis spectroscopy. The newly synthesized compounds were evaluated for invitro antibacterial activity against Staphylococcus aureus and Escherichia Coli strains by Resazurin microtiter assay method (REMA). The minimum inhibitory concentration (MIC in μg/mL) were used to express the antibacterial activities. The azo linked compounds exhibited good to moderate or high antibacterial activities in vitro. Computational studies were performed to correlate HOMO-LUMO gap with antibacterial activity. The comparative molecular docking studies revealed better insights into binding mechanisms.