Investigation of pivalic acid-derived organotin(IV) carboxylates: Synthesis, structural insights, interaction with biomolecules, and computational studies

•Six homoleptic and heteroleptic tri-organotin(IV) complexes of pivalic acid were synthesized using 2,2′-bipyridine (bipy).•The single crystal data of a complex 5 revealed the presence of a five-coordinated distorted trigonal bipyramidal geometry.•The inhibition of AChE and BChE was assessed in vitro as well as theoretically through molecular docking studies.•The complexes readily intercalate into DNA via a spontaneous process. Herein, six homoleptic and heteroleptic tri-organotin(IV) complexes (1–6) of pivalic acid (HL) were synthesized using 2,2′-bipyridine (bipy) and organotin(IV) chlorides, with a general formula of R3SnL/R3SnLbipy, where R = CH3, C4H9, and C6H5. The structure of the complexes was established in the solid phase via FT-IR spectroscopy and in solution through multinuclear NMR spectroscopy. The variety of coordination modes was implemented by the carboxylate group of pivalic acid, which is reflected in the FT-IR data and also supported by the single crystal XRD analysis for complex 5. The single crystal data revealed the presence of a five-coordinated distorted trigonal bipyramidal geometry for complex 5. The structural and electronic details of the complexes were also evaluated by the application of density functional theory through the Lanl2DZ basis set. The ability of complexes to inhibit the AChE and BChE was assessed in vitro as well as theoretically through molecular docking studies and the results were promising. The complexes 4 and 5 showed high inhibitory potency and could be a potential drug candidate. The DNA binding mode of the complexes was studied using UV–Vis spectroscopy and cyclic voltammetry. The findings revealed that these complexes readily intercalate into DNA via a spontaneous process. Additionally, an effective binding of the complexes with surfactant cetyl trimethyl ammonium bromide (CTAB) through a spontaneous process also proved them valuable in pharmacology.