Synthesis, Characterization and Biological Evaluation of heterocyclic triazole derived Schiff base ligands comprising Mn(II) complexes: Implications of their DNA/Protein Binding Docking and Anticancer Activity Studies

Abstract

Schiff base ligands comprising heterocyclic moieties deserve distinct consideration because of their excellent chemotherapeutic and antioxidant properties as biologically active agents. In present investigation, two novel heterocyclic triazole derived Schiff base ligands were synthesized using 3-chlorobenzaldehyde (L1), 4-methoxybenzaldehyde (L2) with 1H-1,2,4-triazol-3-amine backbone that are biologically active.  Mn(II) complexes were synthesized by combing  ligands in 1:2 molar ratio (Metal : Ligand), their structure and bonding nature were recognised by respective physical, spectral and analytical data. The ligands (L1 & L2) and their metal complexes were characterized by elemental analyses, electronic spectra (UV-Vis), Fourier Transform Infrared Spectrometer FT-IR, Proton ¹H and Carbon ¹³C NMR and EPR spectrum. Antimicrobial activity of the synthesized L1, L2 and their metal complexes were tested against Bacillus subtilis (Gram-positive, catalase-positive bacterium) as well as Fungi namely Phylium Aphanidematum, Macrophomina phasiolina, Fusarium oxysporum. Both the ligands and metal complexes exhibit excellent antimicrobial activity under low inhibitory concentration such MIC ≤ 250 μg/ml. Upon co-ordination, antimicrobial properties has been enhanced by 21%. The anticancer activity of the synthesized complex investigated against human tumor cell lines (Breast cancer MCF-7 cells) demonstrated that L1M complex displays potent inhibition against MCF-7. Outcome of research results demonstrate that these compounds are potential candidates for the next step of drugs invention towards breast cancer treatment. Using this molecular docking study we can predict the complex–biomolecular interaction and it plays vital role in the drug discovery and also it is a step by step process which used to place synthesised compounds into the binding sites of the DNA molecule. Further, Molecular DNA docking results demonstrated encouraging responses, thereby opening up new avenues for the application of the synthesized inorganic triazole derivative complexes as leads for the development of novel anti-cancer drugs.