Synthesis, DFT calculation, molecular docking and in vitro anticancer activities of sulphanilamide incorporated Schiff base metal complexes

•Schiff base metal complexes based on sulphanilamide have been produced and investigated.•Prepared compounds were successfully characterized by various spectroscopic methods.•The physicochemical and pharmacokinetic properties were predicted by the SwissADME Online webserver.•Synthesized compounds showed a high potential anti-breast cancer activity. Transition metal complexes of the type [M(L2)Cl2] (M= Co, Cu, Ni and Zn) were synthesized from Sulphanilamide based novel Schiff base ligand (4-[(oxo-1,2-diphenylethylidene)amino]-benzene-1-sulphonamide) utilizing micro-wave helped blending and characterized by expository and spectroscopic strategies. Based on the findings of the NMR and FT-IR spectroscopy, it was determined that the azomethine nitrogen and oxygen atoms from the ligand are coordinated with the metal ions that correspond to them. The physicochemical properties, drug-like nature and pharmacokinetic properties were predicted by the SwissADME Online webserver. The compound's geometry, electrostatic potential, frontier molecular orbital and quantum chemical descriptors were determined. The most appropriate drug targets were identified by using a polypharmacology approach. To evaluate the ligand and its metal complexes' interactions with the chosen breast cancer targets, molecular docking was used. The findings demonstrated that the metal complexes had good interaction profiles and binding energies. Examining the compounds' in vitro anticancer potential, the results revealed that the biological ability of each molecule to prevent breast cancer varied. In light of this, each of the compounds that were synthesized has the potential to be utilized as possible candidates for breast cancer treatment. [Display omitted]