Antibacterial sensitivity, molecular docking, ADMET analysis, synthesis and spectroscopic structural elucidation of benzodioxol linked chalcone derivatives

A series of new and novel Chalcone derivatives designated as BA1 to BA8, was synthesized and investigated in order to explore their potential as pharmaceutical agents. Benzene-di-oxyacetophenone, benzaldehyde and other derivatives were used as reagents by deploying Claisen-Schmidt condensation reaction to synthesized the desired products. Structure elucidation of all the compounds BA1 to BA8 was done by using spectroscopic techniques, such as mass spectrometry, FTIR, 1HNMR, 13CNMR, and HPLC. The chemistry section meticulously outlines the synthesis procedure for a representative chalcone derivative, specifically (2Z)-1-(2H-1,3-benzodioxol-5-yl)-3-phenylprop-2-en-1-one (BA1), encompassing detailed spectral information and purification steps. In-silico investigations were utilized to investigate the drug-likeliness properties and ADMET characteristics of the developed compounds. the newly compounds exhibit the target-oriented protein interaction. The compounds were undergone antibacterial sensitivity and found that the compounds BA1, BA7 and BA8 showed the prominent results on respective species. The drug-likeness investigation involved an evaluation of various properties of the newly synthesized compounds, such as topological polar surface area, molecular weight of the compounds, logarithm of the distribution coefficient, and hydrogen bond acceptors and donors, for all synthesized compounds. These types of derivatives aid in the identification of promising candidates for further drug development. In essence, this all-encompassing study seamlessly integrates experimental synthesis, spectroscopic characterization, in silico predictions, and molecular docking to furnish a comprehensive evaluation of the potential of chalcone derivatives as ground breaking drug candidates. The discerned findings contribute valuable insights to the ongoing endeavors in developing novel compounds with diverse pharmacological activities and enhanced drug-like properties.