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The azo ligand obtained from the diazotization reaction of 2-aminobenzothiazole and 4-nitroaniline yielded a novel series of complexes with Co(II), Ni(II), Cu(II), and Zn(II) ions. The complexes were investigated using spectral techniques such as UV-Vis, FT-IR, 1H and 13C NMR spectroscopic analyses, LC-MS and atomic absorption spectrometry, electrical conductivity, and magnetic susceptibility. The molar ratio of the synthesized compounds was determined using the ligand exchange ratio, which revealed the metal-ligand ratios in the isolated complexes were 1:2. The synthesized complexes were tested for antimicrobial activity against S. aureus, E. coli, C. albicans, and C. tropicalis bacterial species. Additionally, their binding affinities were predicted using molecular docking analysis, and their pharmacokinetic and drug-likeness properties were evaluated. [ABSTRACT FROM AUTHOR]

The anticancer studies of a Schiff base; (E)‐2((2‐hydroxybenzylidene)amino‐3‐mercaptopropanoic acid (H2L) (obtained from 2‐hydroxybenzaldehyde and L‐cysteine) and its transition metal complexes have been reported. The evaluation of the growth inhibitory action was studied for the compounds against human colon carcinoma (HCT‐116), human hepatocellular liver carcinoma (HEPG‐2), normal melanocytes (HFB‐4) and human breast carcinoma (MCF‐7) cell lines. The obtained results revealed that the Schiff base and its chelates are active against human hepatocellular liver carcinoma (HEPG‐2) cell lines. The powder X‐ray diffraction analysis for the compounds was carried out through Phillips X′Pert High score software. The density functional theory computation for ligand and Co(II), Ni(II) and Cu(II) metal complexes were made to understand the mode of bonding by GAUSSIAN 03 rev. A.01 programme. The quantitative structure‐activity relationship investigation was performed by using HyperChem Professional 8.0.3 software to understand the biological potency of the ligands. Moreover, a docking analysis using iGEMDOCKv2.1 software was carried out against the kinase enzyme PDB ID:1fvv. [ABSTRACT FROM AUTHOR]

• Syntheses of new Co(II), (C1); Ni(II), (C2); Cu(II), (C3) and Zn(II), (C4) complexes. • Characterization of the new complexes using various physicochemical and analytical techniques. • The free ligand and its metal complexes had been applied as disperse dyes on cotton fabrics. • The free ligand and its metal complexes were in vitro investigated for their antimicrobial activity. • Theoretical studies (DFT and molecular docking) were performed. Four Co(II), (C1); Ni(II), (C2); Cu(II), (C3) and Zn(II), (C4) chelates have been synthesized with 1-(4-((2-amino-5‑methoxy)diazenyl)phenyl)ethanone ligand (L). The produced compounds have been identified by using spectral studies, elemental analysis (C.H.N.O), conductivity and magnetic properties. The produced metal chelates were studied using molar ratio as well as sequences contrast types. Rate of concentration (1 ×10−4 - 3 ×10−4 Mol/L) sequence Beer's law. Compound solutions have been noticed height molar absorptivity. The free of ligand and metal chelates had been applied as disperse dyes on cotton fabrics. Furthermore, the antibacterial activity of the produced compounds against various bacteria had been investigated. For the gained datum, a tetrahedral geometrical structure has been suggested for each primed complex. Molecular docking investigation was carried out to ascertain the inhibitory action of the studied compounds against 1HNJ protein, the target enzyme for the antimicrobial agents. The findings showed that, when compared to other compounds, (C1) has the highest binding affinity. Therefore, these molecules might make good candidates for antimicrobials. The quantum chemical parameters are calculated, and the molecular structure complexes were theoretically optimized. [ABSTRACT FROM AUTHOR]

Abstract A novel series of complexes of the type, [ML 2 ].nH 2 O, [where L = 2-(α-methyl salicylidene–2′-imino) aminobenzo thiazole (HMAB), 2-(α-phenyl salicylidene–2′-imino) aminobenzo thiazole (HPAB), 2-(o-Vanillidene–2′-imino) amino benzothiazole (HVAB)] have been reported. These Schiff bases and their transition metal complexes were fully characterized by several physico-chemical and spectral techniques, which revealed the tridentate chelation of ligand. The DFT calculations of these reported compounds were made to obtain bonding inside the structure by GAUSSIAN 03 programme platforms. The QSAR study was performed by HyperChem Professional 8.0.3 software to explain the biological effeteness of the ligands. A docking analysis using the AutoDock Vina software was carried out to understand the binding pattern of the investigated compounds towards target proteins CYP121 and CYP51 from Mycobacterium tuberculosis. Furthermore, all the compounds have been reported to exhibit significant antifungal activity when tested against Aspergillus flavus and Aspergillus niger. Graphical abstract Image Highlights • Schiff base ligands are prepared from 2-hydrazinobenzothiazole. • The metal complexes are synthesized and characterised by spectroscopic, thermal and X.R.D. powder pattern. • Molecular modelling of the ligands and their Cu & Zn complexes are made to understand the mode of bonding. • Molecular docking, QSAR and antifungal study were ascertained to verify the bio-potency of the compounds. [ABSTRACT FROM AUTHOR]

• A series of mixed-ligand complexes was synthesized by using a Schiff base as main ligand and nicotinamide as secondary ligand. • The Schiff base was prepared by the interaction of ampicillin drug and 4-chlorobenzophenone. • The DFT calculations and molecular docking analysis were carried out. • The synthesized complexes exhibited significant antimicrobial activity. • The drug-likeness and toxicity of the compounds were also performed. A novel series of mixed-ligand complexes of the type, [ML 1 (L 2) 3 Cl x [M= Cr(III), Fe(III), Co(II),Ni(II), Cu(II), Cd(II) and Hg(II), n = 2, 3], was synthesized using Schiff base (HL 1) as main ligand, nicotinamide (L 2) as secondary ligand, and the corresponding metal ions in 1:3:1 molar ratio. The main ligand, HL 1 was prepared by the interaction of ampicillin drug and 4-chlorobenzophenone. The synthesized mixed ligand complexes were characterized by elemental analysis, UV-Vis, FT-IR,1H-NMR,13C-NMR and TG/DTG studies. In the mixed-ligand complexes, the Schiff base ligand, HL 1 showed coordination to the central metal ion in tridentate manner via azomethine nitrogen, β-lactam ring oxygen and deprotonated carboxylic oxygen atoms, whereas the secondary ligand L 2 (nicotinamide, Nam) coordinated through pyridine nitrogen atoms. The synthesized complexes exhibited significant antimicrobial activity when evaluated against P. pseudomonas, E. coli, S. aureus and B. subtilis microbes. The DFT calculations were also carried out to ascertain the bonding insights into the structure. In addition, molecular docking analysis was performed carried out to know the interactions between complexes and their probable binding sites in penicillin binding protein (PBP2). Moreover, drug-likeness and toxicity of the compounds were also performed to predict the suitability of the complexes as drugs. Image, graphical abstract [ABSTRACT FROM AUTHOR]