Iron-doped nickel oxide (Fe_0.05Ni_0.99) nanoparticles were prepared by ball milling the stoichiometric powder mixture of NiCl₂.4H₂O and FeCl₃.6H₂O and citric acid , and calcined at 550 ⁰C for 5 h. The phase composition and the structure of the calcined products were investigated by X-ray diffraction and scanning electron microscopy techniques, respectively. Then the potential of the obtained photocatalyst in degradation of methylene blue dye was studied under visible irradiation.

Obesity is a growing global health problem, but few drugs are available for the treatment of obesity. Several classes of compounds have been studied and demonstrated for the human lipase inhibition activity - a target in obesity prevention. This study was about design, synthesis and biological evaluation of some synthetic chalcones as pancreatic lipase inhibitors. FlexX software integrated in LeadIT was used for molecular docking studies of 66 chalcone derivatives. 6 derivatives with low docking scores (good binding affinity) were selected for synthesis using both classical and microwave-assisted Claisen-Schmidt condensation reactions.Biological evaluation on pancreatic lipase indicated that some chalcones showed good lipase inhibition activities and that there were correlations between in silico model and biological activities. These presented the possibility to apply virtual screening tools in finding potential agents with high obesity-prevention capacity.

Cycloaddition reactions in general represent one of the most powerful strategies for the synthesis of cyclic compounds. The Diels-Alder (DA) and 1,3-dipolar cycloaddition (13DC) reactions are the most common types of cycloaddition reaction which lead to the formation of six- and five-membered rings, respectively. In our continuing efforts to contribute to the understanding of DA and 13DC reactions; we studied the following theoretically:1. The 13DC reactions of the pyridinium-3-olates and pyrazinium-3-olates with methyl acrylate and methyl methacrylate [1-5].2. The competitive hetero-DA and 13DC reactions of methyl glyoxylate oxime and its tautomeric nitrone with cyclopentadiene in the absence and in the presence of BF3 as a Lewis acid catalyst [6].3. The 13DC reactions of C60 with substituted nitrile oxides (RCNO; R = F, Cl, Br, NC, CN and NO2) [7].Among the outcomes of our investigations is the successful use of theoretical methods to understand the regio- and stereoselectivity of the reactions considered. It is expected that experimentalists will find the results useful for synthesis involving these moieties.

One bis-amide bis-phenoxi N2O2  ligand was obtained from the 2:1 molar reaction of phenyl salicylate and the diamine, 1,3-Diamino-2-2-dimethylpropane, to yield H4L. The ligand has been characterised by elemental analysis, IR, and 1H 13C  NMR spectroscopies, mass spectrometry (ES) and Xray  difraction.

To date, telluro-ketones [H2A=Te; A=C, Si and Ge] have not been synthesized although there are reports for the existence of their complexes. The elusive existence of such isolated monomeric heavy ketones has been ascribed to the semipolar character of both their σ and π bonds due to which they tend to undergo polymerization or other addition reactions, unless bulky or stabilizing substituents are present. Therefore the objectives of this research have been the:1) exploration of the molecular parameters (bond lengths and bond angles), ionization potentials (IPad and IPad(ZPVE)), electron affinities (EAad, EAad(ZPVE), VEA and VDE), Kohn–Sham HOMO–LUMO gaps and singlet–triplet gaps of the mentioned telluro-ketones, 2) investigation of the reaction pathways for the isomerization and decomposition reactions of H2A=Te and HFA=Te (A=C, Si and Ge) molecules on their singlet state PES,3) evaluation of the A=Te bond dissociation energies as well as the σ- and π-bond energies and their standard heats of formation (ΔHf°) to gain more confidence on the reactivity and thermodynamic stability of these telluro-ketones,4) investigation of the nature, reactivity, and stability of the A=Te and A-Te bonds with respect to C=E (E=O, S and Se) bonds.Since experimental data are still lacking for these molecules, the findings of this work should add to the literature and assist the experimental community to synthesize, isolate and further explore the properties of these novel telluro-ketones.

We develop a new QSPR-Perturbation theory model for Synthetic Pathways involving Assymetric Catalysis of Intra-molecular Carbolithiations. In doing so, we used calculated spectral moments of markov electron delocalization matrix for all molecules involved in the reactions. These descriptors and physical variables (temperature etc.) were used to calculate Bob-Jenkins operators that account for perturbations in the synthetic reactions. The model classifies correctly >100,000 pairs of intra-molecular carbolithiations with high Accuracy (Ac), Sensitivity (Sn), and Specificity (Sp). The model predicts probabilities of variations in the yield and enantiomeric excess of reactions due to at least one perturbation in boundary conditions (solvent, temperature,temperature of addition, or time of reaction). The model is useful to predict the effect over synthetic routes of changes in chemical structure (connectivity structure and/or chirality paterns in substrate, product, electrophile agent, organolithium, and ligand of the asymmetric catalyst).

Quaternary ammonium compounds are an important class of molecules with wide variety of applications, mainly in the antimicrobial field. Quaternary ammonium compounds have the ability to bind with the anionic moiety of phospholipids of the bacterial membrane, disrupting the cell membrane of the microorganisms.  However, classical quaternary ammonium salts can have adverse effects on the environment. Therefore the use of amino acid analogues are preferred as raw materials for their synthesis. In this study, quaternary ammonium salts, namely N, N, N-triethyl ammonium  L-Phenylalanine esters were synthesised by tethering the amino end with ethyl groups. The ease of quaternisation with increasing ester chain length of the amino acid was studied. The yields of the quaternary ammonium compounds were found to decrease with increasing alkyl chain of the phenylalanine esters (35% - 6%). The antibacterial activity of the quaternary ammonium compounds were compared to that of the unquaternised phenylalanine ester using the Kirby-Bauer disk diffusion method against  gram positive (B.cereus ATTC 11778, S.aureus ATCC 29213) and gram negative bacteria (S. typhimurium ATCC 14028, P.aeroginosa ATTC 27853). The quaternised ammonium esters were found to be better potential antibacterial agents as compared to the unquaternised esters.

The central role that non-covalent interactions play in many fields of science and technology has been widely recognized for many years. Between this kind of interactions, those that involve π‑systems deserve a particular interest because their great importance in biological environments. The participation of tyrosine, phenylalanine, tryptophan and histidine residues in the function of active sites of enzymes is only one of the many examples that support this interest. Because of this significance, many studies about π–π, cation‑π, anion‑π and, more recently, cation‑anion‑π complexes have been carried out, both experimentally and theoretically. The major forces identified as responsible of the energetic and geometric features of the complexes traditionally have electrostatic nature, mainly in the cases where a cation and a π system are involved. However, there are evidences that in many of these systems, induction and dispersion contributions are important also, and sometimes can even be the leading forces. With the aim of gaining understanding on the fundamental causes acting behind the non-covalent interactions that include π‑systems, in the present work, the electron density of various cation‑anion‑π complexes has been studied using the Bader’s Atoms in Molecules theory. The geometry of the ternary complexes was previously optimized using the MP2 and M062X methods of calculation, and then the correlated wavefunction was analyzed looking for bond paths and critical points, at which the electron density and its Laplacian were computed. Indole, and methyl-indole, both structured molecules with relevance in biological environments were chosen as models of π‑systems. The cations (Na⁺, NH₄⁺, C(NH₂)₃⁺ and N(CH₃)₄⁺) and the anions (Cl^–, NO₃^–, HCOO^– and BF₄^–) included in the study also have biological interest and vary from monoatomic to structured species.

Coumarins constitute an important class of benzopyrones of different origin. Due to their structural variability they occupy an important place in the realm of natural products and synthetic organic chemistry. Coumarins exhibit a broad range of biological activities such as anticoagulants, antimicrobials, antibacterials, anticancers, and anti-HIV. Furthermore several studies have paid special attention to their antioxidative and enzyme inhibitory properties.In particular some natural coumarins have shown a low monoamine oxidase (MAO) inhibitory potency while properly modified natural coumarins have been characterized as potent and selective MAO inhibitors. MAO is a FAD-depending enzyme found in the outer mitochondrial membrane of neuronal, glial and other mammalian cells. This enzyme is responsible for catalysing the oxidative deamination of dietary amines and neurotransmitters, regulating intracellular levels of biogenic amines in the brain and the peripheral tissues.Our research group has also reported high MAO-B selectivity with 6- or 8- substituted-3-arylcoumarin scaffolds. A variety of functional groups of diverse size, lipophilic and electronic properties were introduced in both aromatic rings, concluding that a small substitution at C6 or C8 of the coumarin nucleus is important if a phenyl group is located at C3. Substituents on the 3-phenyl ring also play a crucial role in activity and selectivity: meta and para substitutions are the most favorable for desired activity.Based on the previous 3-phenylcoumarins experimental results and with the aim of finding novel and selective MAO inhibitors in this paper we describe a new project with a comparative study between 3-phenylcoumarins and 3-phenyl-4-hydroxycoumarins.We have used the Perkin and Suzuki reaction as a key step of a good methodology for the efficient and general synthesis of a selected series of 3-phenylcoumarins and 4-hydroxy-3-phenylcoumarins. Most of the tested compounds exhibit a high affinity and selectivity for the MAO-B isoenzyme with values of IC50 better than reference compounds.

Obesity is a growing global health problem, but few drugs are available for the treatment of obesity. Several classes of compounds have been studied and demonstrated for the human lipase inhibition activity - a target in obesity prevention. This study was about design, synthesis and biological evaluation of some synthetic chalcones as pancreatic lipase inhibitors. FlexX software integrated in LeadIT was used for molecular docking studies of 66 chalcone derivatives. 6 derivatives with low docking scores (good binding affinity) were selected for synthesis using both classical and microwave-assisted Claisen-Schmidt condensation reactions. Biological evaluation on pancreatic lipase indicated that some chalcones showed good lipase inhibition activities and that there were correlations between in silico model and biological activities. These presented the possibility to apply virtual screening tools in finding potential agents with high obesity-prevention capacity. Keywords: lipase inhibitory activity, chalcone,