Synthesis, crystal structure, quantum computational, biological study, molecular docking and molecular dynamic simulations investigations on 2,2′-((1,4-phenylenebis(methylene)) bis(sulfanediyl))dianiline

•DFT and spectroscopic analysis have been performed for the synthesized compound.•PED and MEP surface analysis of PMBD.•FMO, UV–Vis analysis for charge transfer studies in different solvent DCM, Toluene, MeCN.•Molecular docking and hirshfeld analysis of PMBD.•Biological activity (antibacterial and antifungal) anaylsis of PMBD with different strain. 2,2′-((1,4-phenylenebis(methylene))bis(sulfanediyl))dianiline(PMBD) compound, has been synthesized, and categorized by X-ray, spectroscopic analysis 1H & 13CNMR in solution along with FT-IR and UV-visible analysis. Computational calculations were obtained by density functional. Additionally, 3D and 2D surface analyses were conducted using Hirshfeld surface investigation. For the quantum chemical reckonings, the optimized structure of the PMBD was estimated using the B3LYP/6–311++G(d,p) basis set and compared to the acquired experimental crystal structure parameters, the structure parameters were found comparable. To further validate the NMR results, GIAO method was utilized to evaluation the 1HNMR and 13CNMR shifts, which were then correlate with the experimental spectra. In the analysis of electronic properties, UV–vis absorption was investigated using the TD-DFT/PCM solvent model in various conditions (gas phase, methanol & DMSO). The computed outcomes were correlate with experimental UV–vis spectra, revealing good agreement. The FMO energy data showed that molecule underwent a large amount of charge transfer. The degree of relative electron localization was examined by the ELF, and MEP (Molecular Electrostatic Potential) surface investigation was used to show charge distribution and show reactive zones. Molecular docking was used in biological investigations to find the best ligand-protein connections and possible therapeutic analogues by employing 6 distinct receptors. Overall, this multi-faceted analysis offers insightful information on the molecular characteristics and possible uses of PMBD. [Display omitted]