Bioactivity of a radical scavenger bis(pyrazolium -toluenesulphonate) on ctDNA and certain microbes: a combined experimental and theoretical analysis.

A small organic molecule, bis(pyrazolium -toluenesulphonate) (BPPTS), was crystallized, characterized and used to scavenge free radicals in biological systems. SXRD and spectroscopic analyses were used to confirm the structure of BPPTS. Methanolic and ethanolic solutions of BPPTS were used to assess the stability of the proposed drug using the UV-vis spectrophotometric technique.

Functional insights of a molecular complex pyrazolium 3,5-dinitrobenzoate:3,5-dinitrobenzoic acid on infectious agents and ctDNA - A comparative biological screening and complementary theoretical calculations.

Systematic identification and quantification of active radical sites in a small molecule, pyrazolium 3,5-dinitrobenzoate:3,5-dinitrobenzoic acid as well as in the stable free radical (DPPH) were carried out by Fukui functions calculation using DFT functional with B3LYP/6-311++G(d,p) level of basis set. Bioactive Lewis acid-base compound, pyrazolium 3,5-dinitrobenzoate:3,5-dinitrobenzoic acid (PDNB:DNBA) has been synthesized and crystallized by slow evaporation - solution method at 30 °C. Various functional groups and the structural arrangements were ascertained from spectral and XRD analyses, respectively.

Ligand based pharmacophoric modelling and docking of bioactive pyrazolium 3-nitrophthalate (P3NP) on Bacillus subtilis, Aspergillus fumigatus and Aspergillus niger - Computational and Hirshfeld surface analysis.

Biologically active Lewis acid-base compound, pyrazolium 3-nitro phthalate (P3NP) has been synthesized and crystallized by slow evaporation - solution method at 30°C. Spectral and single crystal X-Ray diffraction (XRD) were used to characterize the compound. The stability of the P3NP was confirmed by UV-Visible spectral analysis.

N (2)-(4-Meth-oxy-salicyl-idene)arginine hemihydrate.

The title compound, C14H20N4O4·0.5H2O [systematic name: (2S)-5-{[amino-(iminium-yl)meth-yl]amino}-2-{[(1Z)-4-meth-oxy-2-oxido-benzyl-idene]aza-nium-yl}penta-noate hemihydrate], has been synthesized by the reaction of l-arginine and 4-meth-oxy-salicyl-aldehyde and crystallizes with two independent substituted l-arginine mol-ecules and one water mol-ecule of solvation in the asymmetric unit. Each mol-ecule exists as a zwitterion and adopts a Z configuration about the central C=N.

Structure and spectral properties of L-histidinium dipicrate dihydrate.

Non-linear optical active L-histidinium dipicrate dihydrate (LHDD) single crystals were grown by slow evaporation method. The Fourier transform FT-IR, FT-Raman, (1)H and (13)C NMR spectra of the crystal have been recorded and analysed. The spectral analyses confirm the formation of the compound and the stoichiometry.