Molecular docking, photocatalytic activity and biomedical investigations of some metal complexes

Metal(II)-(furfural-L-his) complexes with a potentially bidentate furfural-L-his have been synthesized. Furfural-L-his and its Co/Ni/Cu/Zn(II)-(furfural-L-his) complexes have been optimized by DFT. The structural features were determined from their elemental analyses, molar conductance, magnetic, UV-Vis, IR, mass, ¹H NMR and EPR spectral studies. On the basis of electronic spectral data and magnetic measurements, suitable geometry has been proposed for each complex. The redox behaviour of Cu(II)-(furfural-L-his) complex has been studied by cyclic voltammetry. Thermal decomposition profiles are consistent with the proposed formulation of Co/Ni/Cu/Zn(II)-(furfural-L-his) complexes. PXRD studies reveal that furfural-L-his and Zn(II)-(furfural-L-his) complex are of nanomeric structure. SEM images of furfural-L-his exhibit flake-like morphology. Photodegradation of methylene blue dye indicates that they are photocatalyticaly efficient. NBO and NPA shown considerable reduction in the formal charge on metal ions. Docking analysis with EGFR and cyclooxygenase-2 receptor has been performed to find the best binding energy. Antimicrobial, antioxidant and anti-inflammatory activity against standard at variable concentrations revealed that the Co/Ni/Cu/Zn(II)-(furfural-L-his) complexes show enhanced antimicrobial, free radical scavenging and anti-inflammatory activities as compared to furfural-L-his. Furfural-L-his and Cu(II)-(furfural-L-his) complex have been tested against human ovarian cancer cells, which showed that Cu(II)-(furfural-L-his) complex exhibited promising anticancer activity. Communicated by Ramaswamy H. Sarma.

Keywords: Molecular docking; SEM; anticancer activity; antioxidant activity; photocatalytic activity.