Spectroscopic analysis, quantum computational, and molecular docking investigations on the crystalline salt of 4-phenyl sulfanyl butanoic acid and piperazine with enhanced cytotoxic activity

•Single crystal XRD of PZ-PSBA crystalline salt was studied.•The Hirshfeld surface 3D visualisation was used to analyse the intermolecular interactions of PZ-PSBA.•Differential scanning calorimetry and thermogravimetric analysis (TGA-DSC) were used to investigate the thermal properties and decomposition behaviour of the crystalline salt.•DFT calculations predicted the chemical properties and reactivity of PZ-PSBA.•Antibacterial inhibitory capabilities and promising activity of PZ-PSBA against the human cervical cancer cell line was exhibited. In this investigation, the target crystalline salt was synthesized by combining 4-phenyl sulfanyl butanoic acid (PSBA) and piperazine (PZ). The process encompassed experimental methodologies, such as Powder X-ray Diffraction (PXRD),Single Crystal X-ray Diffraction (SCXRD), Nuclear Magnetic Resonance (NMR), Infrared Spectroscopy (IR),Thermogravimetric Analysis and Differential Scanning Colorimetry (TGA-DSC), as well as theoretical analyses of the synthesized compound.The crystalline salt was successfully synthesized via the solvent evaporation method at room temperature.PZ-PSBA has an orthorhombic crystal system with space group Pbca and unit cell parameters a = 7.4357(10)Å, b = 9.4853(12)Å, c = 34.299(5), and α=β=γ=90°. We employed the B3LYP functional with 6–311++G (d, p) as a basis set to geometrically optimize the molecular structure using Density Functional Theory (DFT).The synthesized material inhibits the human colon cancer cell line HT-29, the human lung adenocarcinoma cell line A549, and the human gastric cancer cell line MKN45, with substantial biological effects that have been demonstrated to be effective. According to in vitro and in sillico anticancer studies, PZ-PSBA has better activity against the human cervical cancer cell line (HeLa) and in bioinformatics analysis. PZ-PSBA suppressed pathogenic strains better than its parent chemical and can thus be suggested for the treatment of bacterial infections. [Display omitted]