Exploring the antimalarial, antioxidant, anti-inflammatory activities of newly synthesized transition metal(II) complexes bearing thiosemicarbazone ligands: Insights from molecular docking, DFT, MESP and ADMET studies.

Synthesis, characterization, antimalarial, antioxidant, anti-inflammatory, molecular docking, DFT, MESP and ADMET studies of thiosemicarbazone ligands-based transition metal(II) complexes. [Display omitted] • Synthesis of new Co(II), Ni(II), Cu(II), Zn(II) complexes from thiosemicarbazone ligands. • Characterization of complexes was done by various analytical techniques. • In vitro antimalarial, antioxidant and anti-inflammatory activities were analyzed. • The Zn(II) complexes (6, 10) were found highly active for biological activities. • Molecular docking, DFT, MESP and ADMET studies were executed to support the in vitro results. Enticed by the current scenario of infectious diseases, eight new Co(II), Ni(II), Cu(II), Zn(II) complexes of thiosemicarbazone ligands were synthesized from benzaldehyde derivatives and 4-(3-fluorophenyl)-3-thiosemicarbazide to ascertain an effective drug for malarial, oxidant, inflammation causing deformities. The compounds (1–10) were characterized by numerous spectral and physical methods which revealed that the complexes have octahedral geometry, amorphous in nature and thermally stable. The antimalarial, antioxidant and anti-inflammatory data highlights that all the compounds (1–10) are remarkably active for malformations of these diseases; and the complexes (5), (6), (10) shows more efficacy to control these ailments while the zinc(II) complex (6) has the highest ability to control the malarial and oxidant dysfunctions with IC 50 value 0.95 ± 0.02 and 2.25 ± 0.06 µM, respectively whereas complexes (6, 10) are highly active for inflammation with IC 50 value 6.86 ± 0.07–7.86 ± 0.01 µM which are comparable with standard drugs (quinine, ascorbic acid and diclofenac sodium). Furthermore, the molecular docking, DFT, MESP and ADMET studies were executed to support the higher antimalarial potency of HL1 ligand (1) and its complexes (3–6) which revealed that the complexes have frequent biological response than their respective ligand (1); and Zn(II) complex (6) is highly efficient for malaria and its effects with various significant computational results like binding interaction, binding energy, binding power, reactivity, no degradation, no carcinogenicity etc. [ABSTRACT FROM AUTHOR]