Synergistic antimicrobial activity, MD simulation studies and crystal structure of natural alcohol motif containing novel substituted cinnamates.

A series of natural alcohols motif containing novel substituted cinnamates were developed and screened against five bacterial strains namely, () () ()) and (). Among all cinnamates, was identified with 100% bacterial growth inhibition across the panel, except in with MIC values of 0.25 mg/mL against and whereas 0.125, 0.5 and 1 mg/mL against and , respectively. The growth inhibitory property of was further validated by disk diffusion, synergistic study and toxicity assays. Interestingly, exhibits synergistic effect in combination with the standard drug Ampicillin (AMP). The single crystal structure analysis of and was also performed which reconfirmed their proposed structures. Molecular docking visualized significant non-covalent interactions between MetAP and and the structural and conformational changes were further analysed using MD simulation studies. Overall, the study provided a suitable core for further synthetic alterations for their optimization as an antibacterial agent. Communicated by Ramaswamy H. Sarma.