Design, synthesis, molecular docking and antimicrobial and antimycobacterial activities of novel hybrid of coumarin-cinnamic acids

Abstract

• New fourteen coumarin-cinnamic hybrids synthesized. • Compounds tested against various bacterial, fungal, and mycobacterial strains. • Molecular docking was performed against DNA gyrase B of E. coli Protein. • 6g, 6i, and 6j showed significant antimicrobial and antimycobacterial activity. A series of novel hybrids containing coumarin-cinnamic acid derivatives (6a-6n) were designed and synthesized to screen their antimicrobial and antimycobacterial activities. The results indicated compounds 6i (MIC=50 µg/ml, E. coli and MIC=100 µg/ml, C. albicans ) and 6j (MIC=12.5 µg/ml, E. coli ) exhibited the most potent activity against bacterial and fungal strains amongst synthesized compounds. Compound 6g (MIC=50 µg/ml), 6i (MIC=25 µg/ml), and 6j (MIC=62.5 µg/ml) showed magnificent activity against Mycobacterium tuberculosis H 37 Rv. Designing of reported derivatives is impacted by molecular docking study and interaction with DNA GyrB of E. coli also proclaimed that compounds 6g (-9.0 kcal/mol), 6i (-8.5 kcal/mol), and 6j (-8.4 kcal/mol) is showing binding affinity and interaction from the synthesized fourteen compounds, comparing with experimental results. Compounds 6g, 6i, and 6j showed promising candidates for drug discovery with significant in vitro antimicrobial and antimycobacterial activities. Subject area Organic chemistry and Computational Chemistry Compounds 2-oxo-2 H -chromen-7-yl-3-(4-(4-substituted)phenyl)acrylate Data category Spectral, Biological and Computational data Data acquisition format IR, NMR, Mass spectra, Elemental analysis. Data type Analyzed. Procedure The co-crystal structure of DNA GyrB, PDB ID: 1KZN was downloaded from Protein Data Bank (PDB). The protein was prepared by deleting water molecules, adding missing hydrogens and Kollman charge. Data accessibility Data included in the article