Biological evaluation,molecular docking and DNA interaction studies of coordination compounds gleaned from a pyrazolone incorporated ligand

Abstract

In this work, we have synthesized a few novel mononuclear complexes of Cu(II), Co(II), Ni(II) and Zn(II) using a pyrazolone-derived Schiff base ligand. They were characterized by spectroscopic and analytical methods. The elemental analyses, UV-Vis, magnetic moment values and molar conductance of the complexes reveal that the complexes adopt an octahedral arrangement around the central metal ions. The interaction of complexes with CT-DNA was studied by absorption spectral titration and viscosity measurements. The observed data show that the complexes bind with CT-DNA via an intercalation mode. Efficient pUC18 DNA cleavage ability of the synthesized compounds was explored by gel electrophoresis. The antimicrobial activity of these compounds against a set of bacterial and fungal strains reveals that the complexes exhibit better activity than the free ligand. Moreover, all the complexes were evaluated against two cancer (HeLa and HepG2) and one normal (NHDF) cell lines. The data were compared with cisplatin. Anti–inflammatory activity has been experimentally validated which proves that theoretical predictions concur with the experimental results. In addition, molecular docking studies have been performed to consider the nature of binding mode and binding affinity of these compounds with DNA (1BNA) and protein (3hb5). These studies reveal that the mode of binding is intercalation and the complexes have higher binding energy scores than the free ligand.     

Synthesis and photometric properties of efficient white-emitting phosphor of M-AMG transition metal complexes for OLED applications

Progression in lighting sources mainly depended on new, robust energy-efficient diodes due to their advanced photometric properties. All organic light-emitting sources are constant energy-efficient devices and will be the light of the future. We explore the potential of transition metal complexes by focusing on cobalt(II), nickel(II), and copper (II) with aminoguanidine naphthoate as white phosphors in organic light-emitting diodes (OLEDs). The phosphors synthesized at optimized temperature were characterized structurally and thermally by spectral, thermal, and diffraction techniques. The photophysical studies of the target compound in several organic solvents having divergent polarity were also studied, and the results were exhibited. Photometric properties of the complexes were studied using photoluminescence, CIE (Commission internationale de l'éclairage) chromaticity coordinates, correlated color temperature, color purity, Duv, and TLCI (Television Lighting Consistency Index) to verify the applicability of complexes as phosphors. Excellent luminescence property with a high coloring index for (Cu(2NA-AMG-2H₂O)) opens the advanced avenue for light sources and serves as vital constituents for light-emitting diodes.     

Molecularly imprinted polymer-based optical immunosensors

Molecularly imprinted polymers (MIPs) are artificial antibodies for a target molecule. The review focuses mainly on mechanistic steps involved in forming MIPs and the role of co-monomers and porogen. In addition, the electronic transition between different energy levels is explained with the help of the Jablonski diagram. Diverse receptor and target molecules for anchoring artificial MIPs are discussed, accentuating the synergetic effects obtained. The binding efficiency, selectivity, and sensitivity of various optical sensors are discussed intensively. In addition to this, we focused on synthesis, physical forms, characterization techniques, and microorganism detection of imprinted polymers. A brief investigation on the use of MIPs in cancer diagnosis is also included, and attention is extended to the important challenges faced in using imprinted polymers.     

Potentialities of fluorescent carbon nanomaterials as sensor for food analysis

Food safety and quality are among the most significant and prevalent research areas worldwide. The fabrication of appropriate technical procedures or devices for the recognition of hazardous features in foods is essential to safeguard food materials. In the recent era, developing high-performance sensors based on carbon nanomaterial for food safety investigation has made noteworthy progress. Hence this review briefly highlights the different detection approaches (colorimetric sensor, fluorescence sensor, surface-enhanced Raman scattering, surface plasmon resonance, chemiluminescence, and electroluminescence), functional carbon nanomaterials with various dimensions (quantum dots, graphene quantum dots) and detection mechanisms. Further, this review emphasizes the assimilation of carbon nanomaterials with optical sensors to identify multiple contaminants in food products. The insights of carbon-based nanomaterials optical sensors for pesticides and insecticides, toxic metals, antibiotics, microorganisms, and mycotoxins detection are described in detail. Finally, the opportunities and future perspectives of nanomaterials-based optical analytical approaches for detecting various food contaminants are discussed.     

Indole-derived water-soluble N,O bi-dentate ligand-based mononuclear transition metal complexes: in silico and in vitro biological screening,molecular docking and macromolecule interaction studies

Abstract

A novel tryptophan-derived Schiff base ligand (potassium (E)-2-((4-chloro-3-nitrobenzylidene)amino)-3-(1H-indol-3-yl)propanoate) and a series of its transition metal complexes of the types [ML₂] and [ML(1,10-phen)₂]Cl where M?=?Cu(II), Co(II), Ni(II) and Zn(II) were prepared. They were analyzed by various spectral and physicochemical studies. The XRD data were also used to determine the average lattice parameters and crystalline size of the compounds. All the synthesized compounds were tested against a series of five bacterial and fungal strains. The obtained results showed that the biological activity of free ligand was increased on complexation. PASS online software predicts the various biological activities of ligand such as enzyme inhibitor, antiviral, analgesic and antituberculosis. The in silico theoretical prediction of synthesized compounds is also deliberated by Swiss ADME predictor which gives the properties of molecular hydrophobicity (log P), topological polar surface area (TPSA) and oral bioavailability score. The binding energy of the docked molecule with macromolecules 1BNA and 3EQM is also determined by using Hex 8.0 software. The ligand has the least binding energy score which signifies that the potential of binding is greater in the receptor. Moreover, the interactions of complexes with DNA have been explored by electronic absorption titration, fluorescence emission titration, viscosity measurements and gel electrophoresis.

• Highlights

• Synthesis and characterization of novel indole-derived compounds.

• X-ray diffraction studies demonstrate average crystalline size of the compounds.

• Metal complexes act as good metallointercalators.

• Metal complexes show higher antimicrobial activity compared to ligand.

• Prediction of biological activities of the ligand by PASS online software.

• Drug-like nature and bioavailability of synthesized compounds predicted by Swiss ADME predictor

• Docking of the synthesized compounds with 1BNA and 3EQM using HEX 8.0 software.

Communicated by Ramaswamy H. Sarma     

In silico and in vitro studies of transition metal complexes derived from curcumin–isoniazid Schiff base

Abstract

A series of transition metal complexes have been synthesized from biologically active curcumin and isoniazid Schiff base. They are characterized by various spectral techniques like UV–Vis, Fourier transform infrared (FT-IR), nuclear magnetic resonance (NMR), electron paramagnetic resonance (EPR) and mass spectroscopies. Moreover, elemental analysis, magnetic susceptibility and molar conductivity measurements are also carried out. All these data evidence that the metal complexes acquire square planar except zinc(II) which adopts a tetrahedral geometry, and they are non-electrolytic in nature. Groove mode of binding between the calf thymus DNA (CT DNA) and metal complexes is confirmed by electronic absorption titration, viscosity and cyclic voltammetry studies. In addition to that, all the metal complexes are able to cleave pUC 19 DNA. Optimized geometry and ground-state electronic structure calculations of all the synthesized compounds are established out by density functional theory (DFT) using B3LYP method which theoretically reveals that copper(II) complex explores higher stability and higher biological accessibility. This is experimentally corroborated by antimicrobial studies. In silico Absorption, Distribution, Metabolism, Excretion (ADME) studies reveal the biological potential of all synthesized complexes, and also biological activity of the ligand is predicted by PASS online biological activity prediction software. Molecular docking studies are also carried out to confirm the groove mode of binding and receptor–complex interactions.