MOTIVATION Knowledge about the site at which a ligand binds provides an important clue for predicting the function of a protein and is also often a prerequisite for performing docking computations in virtual drug design and screening. We have previously shown that certain ligand-interacting triangles of protein atoms, called protein triangles, tend to occur more frequently at ligand-binding sit...

The complexes of Mn(OAc)3 and/or Mn(acac)3 with nucleic bases and nucleosides (adenine, guanine, xanthine, adenosine and guanosine) have been synthesized in nonaqueous solution. Polarographic and spectroscopic (IR and Visible) methods have been used to establish the active site(s) on the imidazole and pyrimidine rings in the nucleic bases and nucleosides for the intera...

β-Lactoglobulin (BLG) like other lipocalins can be modified by mutagenesis to re-direct its ligand binding properties. Local site-directed was used change the geometry of BLG pocket and therefore preferences. The presented studies are focused on previously described mutants L39Y, I56F, L58F, F105L, M107L two new variants, L39K F105A, their interactions with local anesthetic drug tetracaine. Bin...

Substrate (or solute)-binding proteins (SBPs) selectively bind the target ligands and deliver them to ATP-binding cassette (ABC) transport system for their translocation. Irrespective of different types ligands, SBPs are structurally conserved. A wealth structural details bound physiological basis import available; however, uptake mechanism nucleotides is still deficient. In this study, we eluc...

Density functional theory calculations were carried out to study the interaction of heroin molecule with pristine and N-dopedTiO2 anatase nanoparticles. The oxygen atom of heroin molecule was found to be the binding site on the heroin molecule. In contrast, the binding site of TiO2 nanoparticle was positioned over the fivefold coordinated titanium atoms. The results showed that the adsorption e...

The expression of heat shock protein 27 (Hsp27) as a chaperone protein, is increased in response to various stress stimuli such as anticancer chemotherapy. This phenomenon can lead to survive of the cells and causes drug resistance. In this study, a series of methanesulfonamide derivatives as dual Hsp27 and tubulin inhibitors in the treatment of cancer were applied to quantitative structure–act...

The principal transport protein for T4 in human blood, thyroxine-binding globulin (TBG), binds T4 with an exceptionally high affinity (Ka = 10(10) M(-1)). Its homology to the superfamily of the serpins has recently been used in the design of chimeric proteins, providing experimental evidence that an eight-stranded beta-barrel domain encompasses the ligand-binding site. We have now characterized...

Background: Alzheimer’s disease (AD) is a neurodegenerative disease characterized by decreased cognitive function in patients due to forming Aβ peptides and neurofibrillary tangles (NFT) in the brain. Therefore, the need to develop new treatments can reduce this risk. Acetylcholinesterase is one of the targets used in the design of new drugs for the treatment of AD. The researchers obtain new i...

HCV-induced hepatitis is one of the most debilitating diseases. The limited number of anti-HCV drugs and drug-resistance necessitate developing of new scaffolds with different mode of actions. HCV non-structural protein 5B (NS5B) is an attractive target for development of novel inhibitors of HCV replication. In this paper, new N'-arylidene-6-(benzyloxy)-4-oxo-1,4-dihydroquinoline-3-carbohydrazi...