Synthesis, Spectroscopic Characterization, Biocidal evaluation Molecular Docking & DFT Investigation of 16-18 membered Macrocyclic Complexes of Cobalt (II)

Abstract

Macrocyclic ligands (MacL 1 -MacL 3 ) and Co(II) complexes were synthesized via template condensation of o-phenylenediamine with various aromatic dicarboxylic acids. The elemental analysis, FT-IR, mass spectrometry, 1 H NMR, 13 C NMR, UV-vis, SEM analysis, powder X-ray diffraction, thermogravimetric (TG) analysis, electrochemical studies, and DFT analysis were used to characterize these synthesized ligands and their cobalt (II) complexes. TGA analysis to determine the stability and decomposition kinetic parameters. In element analysis, the percentage of different elements present and also the stoichiometry of compounds were confirmed. The proposed framework for tetraaza macrocyclic cobalt (II) complexes was supported by spectral analysis, which also revealed distorted octahedral geometry surrounding the central metal atom. The molecular structure of cobalt (II) complexes was also optimized theoretically, and their electronic or thermodynamic parameters were obtained from density functional theory (DFT). The synthesized ligands and their cobalt (II) complexes were tested against bacteria: Escherichia coli, Bacillus subtitles. Candida albicans were tested for antifungal properties. It was found that ligands and complexes show good antimicrobial results. Finally, using the Auto Dock VinaPyRx programme, molecular docking studies were used to evaluate the biological significance of the synthesized ligands to identify the probable and efficient binding mechanisms between the various ligands and the active site of the receptor protein. Graphical abstract Antimicrobial, DFT, and Docking representation of Cobalt (II) macrocyclic complexes Supplementary Information The online version contains supplementary material available at 10.1007/s12039-022-02109-2.

Synthesis, characterization, DFT studies and evaluation of the potential anti-tumour activity of nicotinic hydrazide based Schiff base using in vitro and molecular docking techniques

“…The analysis is carried out using two Gram positive bacteria ( S.aureus, B. subtilis ), two Gram negative bacteria (E.coli, P. aeruginosa ). Antifungal analysis is carried out in two fungi ( C.Albicans, A. Niger ) [] [18] , [19] [] [ 18 , 19 ] [] [18] , [19] [].…”

“…The test samples (50 and 100 L) were introduced to wells T1 and T2 and incubated. Clotrimazole is selected as the standard [ 58 ]. While comparing the results obtained with those shown by various Schiff bases, the synthesized BNH is less active towards selected bacteria and fungi.…”

“…The ligand usually interacts with the pharmacologically active site in the proteins. Based on the Vina score, the higher negative binding energy indicates the strongest interaction between the chosen proteins and the ligand [ 19 ]. Depending on the Vina score obtained by doing the analysis, five possible coupling cavities were identified.…”

“…Moreover, there is the growing problem of antimicrobial drug resistance, which negatively affects the health of living organisms because many infectious diseases are no longer effectively treated with over-the-counter drugs, resulting in a significant number of deaths worldwide. Schiff bases shows antibacterial and antifungal properties [ 7 ]. It also shows antituberculosis, antimalarial, anti-inflammatory applications etc.…”

“…Comparing the DFT approach against traditional ab initio methods, the former can compute a wide range of molecular properties more precisely. Literature reviews showed that DFT is significantly more accurate at reproducing the geometrical structural values that are shown in experiments [ 13 , 14 ].…”