Experimental and computational studies of the structure and vibrational spectra of pyridinium-betaine of squaric acid

The FTIR spectra of pyridinium-betaine of squaric acid in 4000-100 cm(-1) frequency region in solid state were measured. In addition, the structure and harmonic vibrational frequencies of this molecule were theoretically evaluated using restricted Hartree-Fock and B3LYP density functional methods. The computed vibrational frequencies are used to determine the types of molecular motions associated with each of the experimental bands observed. Comparison with the experimental spectra provides important information about the ability of these computational methods to describe the vibrational modes in these highly polar strained ring compounds.     

Polyelectrolyte complexes based on (quaternized) poly[(2-dimethylamino)ethyl methacrylate]: behavior in contact with blood

Polyelectrolyte complexes (PECs) between (quaternized) poly[2-(dimethylamino)ethyl methacrylate] (PDMAEMA) and (crosslinked) N-carboxyethylchitosan (CECh) or poly(2-acrylamido-2-methylpropane sodium sulfonate) (PAMPSNa) were prepared and characterized in terms of their stability, equilibrium water content, and surface morphology. The evaluation of the behavior of the studied PECs in contact with blood revealed that the (crosslinked) CECh/(quaternized) PDMAEMA complexes had lost the inherent PDMAEMA cytotoxicity but still preserved haemostatic activity. In contrast, the complex formation between (quaternized) PDMAEMA and PAMPSNa allowed the preparation of materials with improved blood compatibility.     

The effect of camphor and borneol on rat thymocyte viability and oxidative stress

Camphor and borneol are wildly distributed in the essential oils of medicinal plants from various parts of the World. Our study has been carried out to evaluate the effect of these two bicyclic monoterpenes on rat thymocytes. Camphor and borneol at concentrations of 0.5 and 5 μg/mL did not induce significant toxicity on the immune system cells, while a significant increase of thymocyte viability was detected when cells were incubated with 50 μg/mL of camphor. A significant increase of cell viability was similarly detected when thymocytes were cultivated with borneol at concentrations of 0.5 and 5 μg/mL. The role of camphor and borneol in reactive oxygen species (ROS) production and mitochondrial membrane potential (MMP) disturbances in rat thymocytes as well as their potential mechanism(s) of action were also discussed.     

Rosmarinic acid-conjugated hemocyanins: synthesis and stability

Journal of Thermal Analysis and Calorimetry - Two oxygen-transporting proteins known for their immunostimulating and anticancer properties, namely hemocyanin from Helix lucorum (HlH) and hemocyanin...     

Structural,Thermal, and Storage Stability of Rapana Thomasiana Hemocyanin in the Presence of Cholinium-Amino Acid-Based Ionic Liquids

Novel biocompatible compounds that stabilize proteins in solution are in demand for biomedical and/or biotechnological applications. Here, we evaluated the effect of six ionic liquids, containing mono- or dicholinium [Chol]_1or2 cation and anions of charged amino acids such as lysine [Lys], arginine [Arg], aspartic acid [Asp], or glutamic acid [Glu], on the structure, thermal, and storage stability of the Rapana thomasiana hemocyanin (RtH). RtH is a protein with huge biomedicinal potential due to its therapeutic, drug carrier, and adjuvant properties. Overall, the ionic liquids (ILs) induce changes in the secondary structure of RtH. However, the structure near the Cu-active site seems unaltered and the oxygen-binding capacity of the protein is preserved. The ILs showed weak antibacterial activity when tested against three Gram-negative and three Gram-positive bacterial strains. On the contrary, [Chol][Arg] and [Chol][Lys] exhibited high anti-biofilm activity against E. coli 25213 and S. aureus 29213 strains. In addition, the two ILs were able to protect RtH from chemical and microbiological degradation. Maintained or enhanced thermal stability of RtH was observed in the presence of all ILs tested, except for RtH-[Chol]₂[Glu].     

Design,Cytotoxicity and Antiproliferative Activity of 4-Amino-5-methyl-thieno[2,3-d]pyrimidine-6-carboxylates against MFC-7 and MDA-MB-231 Breast Cancer Cell Lines

Novel 4-amino-thieno[2,3-d]pyrimidine-6-carboxylates substituted at the second position were prepared by cyclocondensation of 2-amino-3-cyano-thiophene and aryl nitriles in an acidic medium. The design of the target compounds was based on structural optimization. The derivatives thus obtained were tested in vitro against human and mouse cell lines. The examination of the compound effects on BLAB 3T3 and MFC-10A cells showed that they are safe, making them suitable for subsequent experiments to establish their antitumor activity. The photoirritancy factor of the compounds was calculated. Using the MTT test, the antiproliferative activity to MCF-10A, MCF-7 and MDA-MB-231 cell lines was estimated. The best antiproliferative effect in respect to the MCF-7 cell line revealed compound 2 with IC₅₀ 4.3 ± 0.11 µg/mL (0.013 µM). The highest selective index with respect to MCF-7 cells was shown by compound 3 (SI = 19.3), and to MDA-MB-231 cells by compound 2 (SI = 3.7). Based on energy analysis, the most stable conformers were selected and optimized by means of density functional theory (DFT). Ligand efficiency, ligand lipophilicity efficiency and the physicochemical parameters of the target 4-amino-thienopyrimidines were determined. The data obtained indicated that the lead compound among the tested substances is compound 2.     

Thermal stability and secondary structure of feruloylated Rapana thomasiana hemocyanin

Journal of Thermal Analysis and Calorimetry - This is the first report on the conjugation of a hemocyanin from Rapana thomasiana (RtH) with ferulic acid, which itself exhibits an immunostimulatory...     

Experimental and computational studies of the structure and vibrational spectra of 2-[5,5-dimethyl-3-(2-phenyl-vinil)-cyclohex-2-enylidene]-malononitrile

The FTIR spectra (4000-100 cm(-1)) and Raman spectra (3500-30 cm(-1)) of 2-[5,5-dimethyl-3-(2-phenyl-vinil)-cyclohex-2-enylidene]-malononitrile in solid state were measured. In addition, the structure and harmonic vibrational frequencies of this molecule were theoretically evaluated using B3LYP density functional methods. The computed vibrational frequencies are used to determine the types of molecular motions associated with each of the experimental bands observed. Bond length alternation (BLA) was established. Comparison with the experimental spectra provides important information about the ability of this computational method to describe the vibrational modes in this type of "push-pull" systems with potential non-linear optical applications.