Molecular structure, light harvesting effect, electronic, topological behavior and molecular docking and molecular dynamic simulation of (<i>Z</i>)-1-(4-chlorophenyl)-3-(3-(<i>E</i>)-3-(4-chlorophenyl)-3-oxo prop-1-en-1-yl)-phenyl) prop-2-en-1-one—<i>in-vitro</i> assay

(<i>Z</i>)-1-(4-chlorophenyl)-3-(3-((<i>E</i>)-3-(4-chlorophenyl)-3-oxoprop-1-en-1-yl)phenyl)prop-2-en-1-one (CCOP) has been explored through both experimental and theoretical investigation. The density functional theory was used to perform the theoretical computations. The compound’s geometrical structure was optimized, and comparisons were made between experimental results and calculated vibrational wavenumbers. Raman scattering active regions and infrared intensities have been determined. The Light Harvesting Efficiency of CCOP was determined to be 0.88, derived from an <i>f</i> value of 0.9735, indicating that 88% of incident light can be converted into influence. The <i>f</i> values for various solvents were found to be 0.9119 (ethanol), 0.9024 (DMSO), 0.8919 (water), and 0.8802 (gas). Wave function analysis identifies electron depletion areas using the electron localization function. Through the study of molecular electrostatic potential and Fukui functions, the nucleophilic sites are discovered. Research on donor-acceptor interactions examines the compound’s hyperconjugate interactions and intra- and intermolecular charge transfer. The antibacterial and antifungal activity assay revealed that CCOP has moderate antibacterial and antifungal properties. The minimum inhibitory concentration (MIC) values for <i>Staphylococcus</i> sp. and <i>Pseudomonas</i> sp. were found to be 750 µg/mL, while <i>Escherichia coli</i> and <i>Salmonella</i> sp. showed MIC values of 500 µg/mL. The substance’s drug-like qualities were demonstrated using Lipinski’s criteria of five, and the molecule is advised for usage in pharmaceuticals utilizing ADMET form. Docking of COOP with bacterial and fungal proteins have been done, and lowest binding energy −7.96 and −6.96 kcal/mol has been attained for 3X0V and 3CHY protein. Exploiting molecular dynamics simulations, stability of COOP compound has been investigated.