Background: Ligand binding thermodynamics has been attracted considerable interest in the past decade owing to the recognized relation between binding thermodynamic profile and the physicochemical and druglike properties of compounds. Discussion: • Affinity improvements in drug discovery optimizations can be either enthalpically or entropically driven. In this review the relation between optimi...

Liquid–liquid extraction and liquid membrane transport behavior of tetravalent actinide ions viz. Th(IV), Np(IV), Pu(IV) were investigated for the first time using a diglycolamide (DGA) based dendrimer with tris(2-aminoethyl)amine (TREN) scaffold as organic extractant. The generation 1 six DGA pendent moieties (termed TREN-G1-DenDGA) extracted Np(IV) more effectively than other two ions, trend ...

Schiff base ligand, 2-acetylpyridine 4-methyl-3-thiosemicarbazone (Me-LH), and its organotin complex (BuSn(Me-LH)Cl2) were synthesized, characterized, subjected to corrosion inhibition study. The spectra crystal structure obtained revealed that the ligand is coordinated by pyridyl nitrogen, azomethine thiolate sulfur (IV) ion. Corrosion of synthesized compounds on mild steels in 1 M HCl solutio...

The inhibition behavior of N,N′-bis(2,4,6-trihydroxyacetophenone)-propandiimine (THAPP) as an environmentally friendly Salen Ligand on the corrosion inhibition of mild steel was studied in alkaline solution (pH=10) containing 3% NaCl. Measurements were carried out using electrochemical and surface techniques. The experimental results suggested that this compound was an ...

A new tris-(2-aminoethyl)amine (TREN) capped tripodal Schiff base ligand has been developed by mimicking structural features of a natural siderophore, Bacillibactin, by substituting the catechol units with salicylaldehyde and employing amino acid as spacer. Synthesis of the ligand N-[2-[bis[2-[[2-[(2-hydroxyphenyl)methylamino]acetyl] amino]ethyl]amino]ethyl]-2-[(2-hydroxyphenyl)methylamino]...

Despite the considerable successes of highly active antiretroviral therapy (HAART) for the treatment of HIV/AIDS, cumulative drug toxicities and the development of multidrug-resistant virus necessitate the search for new classes of antiretroviral agents with novel modes of action. The HIV-1 capsid (CA) protein has been structurally and functionally characterized as a druggable target. We have r...

This is an in depth study on the surface potential changes of P3HT/TiO(2) nanorod bulk heterojunction thin films. They are affected by interlayer structures, the molecular weight of P3HT, the processing solvents and the surface ligands on the TiO(2). The addition of an electron blocking layer and/or the hole blocking layer to the P3HT/TiO(2) thin film can facilitate charge carrier transport and...

cyanide is one of the major environmental pollutants in industrial wastewater. entrance of it to existence environmental contains very health hazardous. the cyanide can be removed from aqueous solutions in many ways, but most of these methods are expensive. in the present study, novel magnetic nanoparticle modified with a polydentate ligand is used to remove cyanide. the procedure is efficient ...

Accurate and rapid estimation of relative binding affinities of ligand-protein complexes is a requirement of computational methods for their effective use in rational ligand design. Of the approaches commonly used, free energy perturbation (FEP) methods are considered one of the most accurate, although they require significant computational resources. Accordingly, it is desirable to have altern...

In this study, bis(salicylaldehyde)-4-methyl-1,2-phenylenediimine (BSMP) as a Schiff base ligand of N2O2-type and its Mn and Fe complex as M-BSMP catalyst were synthesized and characterized by UV-Vis, IR spectroscopy and elemental analysis. The efficiency of Fe- and Mn-BSMP catalysts was evaluated in the oxidative decarboxylation of arylacetic acids with tetra...