Synthesis, molecular structure, FMO, spectroscopic, antimicrobial and in-silico investigation of (E)-1-(benzo[d][1,3]dioxol-5-yl)-3-(4-aryl) prop-2-en-1-one derivative: Experimental and computational study

In the present investigation five (E)-1-(benzo[d][1,3]dioxol-5-yl)-3-(4-aryl)prop-2-en-1-one derivatives were prepared by Claisen Schmidt condensation. They are characterized by FT-IR, 1H NMR, 13C NMR, and HRMS spectroscopic methods. Theoretical investigation of these synthesized compounds was carried out by density functional theory (DFT) at the B3LYP/6-31+G(d,p) level of theory. The specifications for optimized geometries, frontier molecular orbitals, global reactivity descriptors, molecular electrostatic potential and harmonic vibra-tional wavenumber were calculated and addressed. All compounds were evaluated for in vitro antibacterial activities against Escherichia coli (MTCC 443), Pseudomonas aeruginosa (MTCC 1688), Staphylococcus aureus (MTCC 96) and Streptococcus pyogenes (MTCC 442) strains, and in vitro antifungal activities against Candida albicans (MTCC 227), Aspergillus niger (MTCC 282) and Aspergillus clavatus (MTCC 1323) strains by using serial broth dilution method. Synthesized compounds show good antibacterial activity. In silico pharmacokinetics study is also carried out and study shows they have good ADME characteristics and might be used as antimi-crobial agent.