Receptor-ligand interactions are ubiquitous and crucial to physiological functions, such as immune response, cell growth, proliferation. Computational methods Molecular Dynamics with enhanced sampling facilitate the study of thermodynamics kinetics profiles receptor-ligand unbinding. Numerous studies have used MD Infrequent Metadynamics obtain a molecular description unbinding process. As resul...

We explore the binding sites for mAbs to the alpha I domain of the integrin alphaLbeta2 that can competitively inhibit, allosterically inhibit, or activate binding to the ligand ICAM-1. Ten mAbs, some of them clinically important, were mapped to species-specific residues. The results are interpreted with independent structures of the alphaL I domain determined in seven different crystal lattice...

A new derivative of Cyclotriphosphazene with xanthydrol as the oxygen-containing ligand was synthesized. Firstly Hexaclorocyclotriphosphazene was obtained Hexaclorocyclotriphosphazene from ammonium chloride and phosphorus pentachloride reaction and then the deprotonated xanthydrol was reacted with Hexaclorocyclotriphosphazene in the ratio of 6:1 in dry toluene as the solve...

Nickel(II) complex of [NiL2](ClO4)2, where L is an unsymmetrical tridentate ligand of 2-(2-aminoethyl)imino-3-butanone oximehas been synthesized by a template condensation reaction. The complex was characterized on the basis of microanalytical, spectroscopic, and other physicochemical properties. X-ray diffraction study of the complex revea...

A solid phase extraction procedure for simultaneous separation and preconcentration of traceamounts of Cu+2 ion from various real samples prior to its determination by flame atomicabsorption spectrometry has been developed. The proposed method is based on the utilization ofmultiwalled carbon nanotube in combination with Cupferron ligand as a solid phaseextractant. The influences of the analytic...

Flibanserin is a novel antagonist small molecule to treat the hypoactive sexual desire disorder (HSDD) in the premenopausal women. The present article is related to the structural and electronic properties study and docking analysis of the title compound with 5-hydroxytryptamine 2A (5-HT2A) serotonin receptor. To access these aims, the molecular structure of the said compound was optimized usin...

A number of redox-active coordination polymers (CPs) or metal- organic frameworks (MOFs) have been successfully synthesized using transition metals and bridging ligands. This article aims to deal with gathering the aforementioned disperse issues regarding the electroactive CPs. It also goes towards illustrating the effects of various factors on the electrochemical behavior of CPs including...

Here, we report a new di(hydroxyphenyl)imidazolate ligand with an N2O2 donor set synthesized by modified Debus–Radziszewski procedure. Its binuclear nickel(II) complexes feature weak antiferromagnetic interaction J12 = −3.16 cm−1 between the two ions identified magnetometry measurements. As follows from cyclic voltammetry experiments and DFT calculations, they undergo ligand-centered oxidation ...

Four novel polypyridine cobalt(II) complexes were developed based on a hexadentate ligand scaffold bearing either electron-withdrawing (−CF3) or electron-donating (−OCH3) groups in different positions of the ligand. Experiments and theoretical calculations combined to perform systematic investigation effect modification hydrogen evolution reaction. The results indicated that position, rather th...