A series of six mononuclear iron complexes of the type [Fe(X-bdt)(P(R)2N(Ph)2)(CO)] (P(R)2N(Ph)2 = 1,5-diaza-3,7-diphosphaoctane, bdt = benzenedithiolate with X = H, Cl2 or Me and R = Ph, Bn, Cyc or tert-Bu) was prepared. This new class of penta-coordinate iron complexes contains a free coordination site and a pendant base as essential structural features of the [FeFe]-hydrogenase active site. ...

Caseinolytic proteases are large oligomeric assemblies responsible for maintaining protein homeostasis in bacteria and in so doing influence a wide range of biological processes. The functional assembly involves three chaperones together with the oligomeric caseinolytic protease catalytic subunit P (ClpP). This protease represents a potential target for therapeutic intervention in pathogenic ba...

Ouabain is a highly polar and unusually potent sodium pump inhibitor that possesses uncommon conformational flexibility in its steroid A-ring moiety. The biological significance of ring flection in the cardiotonic steroids has not been described. Accordingly, we prepared ouabain 1,5,19- and 1,11,19-phosphates. The former stabilizes the steroid A-ring chair conformation and the latter locks the ...

The conformational space of the natural product thymol (2-isopropyl-5-methylphenol) was investigated using quantum chemical calculations at B3LYP and MP2 levels, which revealed existence four types conformers differing in orientation isopropyl hydroxyl groups. Thymol monomers were isolated noble gas (Ar Xe) matrices (at 15 K) characterized by IR spectroscopy. With support harmonic vibrational c...

Here we dock a ligand onto a receptor surface allowing hinge-bending domain/substructural movements. Our approach mimics and manifests induced fit in molecular recognition. All angular rotations are allowed on the one hand, while a conformational space search is avoided on the other. Rather than dock each of the molecular parts separately with subsequent reconstruction of the consistently docke...

Propylene oxide (PO) binding and ring-opening reaction with the bifunctional CO2/epoxide copolymerization catalyst, based on Co(III)-salcy complex including two quaternary ammonium salts n-butyl substituents (N+-chains) were investigated by Density Functional Theory (DFT) calculations compared model systems without N+-chains. The importance of different possible stereoisomers stereoselectivity ...

neuroserpin, a member of the serine proteinase inhibitor (serpin) superfamily, is known to be a neuroprotective factor in the focal ischemic stroke followed by reducing the microglial activation. neuroserpin is a protein rich of methionine residues that can scavenge the free radical species which may increase its neuroprotective effect. on the other hand, the oxidative modifications of the amin...

introduction: congenital long qt syndrome (lqts) is a cardiac disorder characterized by qt interval prolongation at basal ecg. different lqts genes encode ion channel subunits or proteins involved in regulating cardiac ionic currents. long qt syndrome type 6 (lqt6) is caused by mutation in the kcne2 gene. our research aimed to analyze genetic variants of kcne2 gene causing the disease in irania...