In attempt to find new pharmacologically active molecules, we report here the synthesis and in vitro anti-inflammatory activity of various 1-[5-(substituted phenyl)-1-phenyl-4,5dihydro-1H-pyrazol-3-yl]-5-phenyl-1H-tetrazole (IV a-h).The anti-inflammatory activity of title compounds were examined by denaturation of proteins method. All the compounds exhibited weak to potent anti-inflammatory act...

For molecules with mobile hydrogen atoms, the result of quantitative structure-activity relationships (QSARs) as well as quantum chemical geometry optimisation depends on the position of the respective hydrogen atoms. Thus to obtain reliable results, tautomerism needs to be taken into account. With our in-house software ChemProp, we set up four different kinds of tautomerism and generated the t...

Histidine is an important natural amino acid, involved in many relevant biological processes, which, because of its physical properties, proved difficult to characterize experimentally in its neutral form. In this work, neutral histidine has been generated in the gas phase by laser ablation of solid samples and its N(ε)H tautomeric form unraveled through its rotational spectrum. The quadrupole ...

Viral lethal mutagenesis is a strategy whereby the innate immune system or mutagenic pool nucleotides increase the error rate of viral replication above the error catastrophe limit. Lethal mutagenesis has been proposed as a mechanism for several antiviral compounds, including the drug candidate 5-aza-5,6-dihydro-2'-deoxycytidine (KP1212), which causes A-to-G and G-to-A mutations in the HIV geno...

Tetrazole-containing compounds have been the subject of much recent research because of theirpotential as high energy density materials (HEDMs). In this work, theoretical studies on the 1Htetrazolylderivatives of tetrahedrane were done at the density functional theory (DFT) method withthe 6-31G(d) basis set without any symmetrical restrictions in order to find the structural andenergetically pr...

Abstract Tautomerism is one of the most important phenomena to consider when designing biologically active molecules. In this work, we use NMR spectroscopy, IR, and X-ray analysis as well quantum-chemical calculations in gas phase a solvent study tautomerism 1- (2-, 3- 4-pyridinecarbonyl)-4-substituted thiosemicarbazide derivatives. The tautomer containing both carbonyl thione groups turned out...