There are many of pathogen parasite species with different susceptibility profile to antiparasitic drugs. Unfortunately, almost QSAR models predict the biological activity of drugs against only one parasite species. Consequently, predicting the probability with which a drug is active against different species with a single unify model is a goal of the major importance. In so doing, we use Markov Chains theory to calculate new multi-target spectral moments to fit a QSAR model that predict by the first time a mt-QSAR model for 500 drugs tested in the literature against 16 parasite species and other 207 drugs no tested in the literature using spectral moments. The data was processed by Linear Discriminant Analysis (LDA) classifying drugs as active or non-active against the different tested parasite species. The model correctly classifies 311 out of 358 active compounds (86.9%) and 2328 out of 2577 non-active compounds (90.3%) in training series. Overall training performance was 89.9%. Validation of the model was carried out by means of external predicting series. In these series the model classified correctly 157 out 190, 82.6% of antiparasitic compounds and 1151 out of 1277 non-active compounds (90.1%). Overall predictability performance was 89.2%. In addition we developed four types of non Linear Artificial Neural Networks (ANN) and we compared with the mt-QSAR model. The improved ANN model had an overall training performance was 87%. The present work report the first attempts to calculate within a unify framework probabilities of antiparasitic action of drugs against different parasite species based on spectral moment analysis.

A route for the preparation of five- and six-membered ring α/β - and α/γ-glycoamino acids is described starting from D-Glucose. The α/β glycoamino acids were synthesized using a DAST-promoted ring contraction as a key step followed by hydrolysis, acetylation, oxidation and attachment of the α-amino acid. The α/γ-glycoamino acids were synthesized by cleavage of the benzylidene protecting group as the first step, accompanied with subsequent oxidation, acetylation and attachment of the α-amino acid. At the present, we are focusing our attention in synthesizing these α/β-glycoamino acids at a higher scale by using other non-corrosive fluorinating agents.

The parallel kinetic resolution of racemic secondary arylalkyl alcohols using an equimolar amount of quasi-enantiomeric active esters and zinc chloride is discussed. The levels of enantiomeric recognition were high leading to enantiomerically enriched alcohols in good yield.

In this work, vegetable polyols as a potential replacement of petroleum polyols were investigated. The two-stage method of preparation natural oil-derived polyols was presented.

A new convenient procedure for the bromination of aromatic side chains was efficiently achieved by using a combination of tetrachlorosilane (TCS) and N-bromosuccinimide (NBS) at ambient conditions.

Benzaldehydes undergo Wittig olefination with alkoxycarbonylmethylidenephos­phorane in 10w% aqueous NaOH. The cinnamates are hydrolysed under the conditions and cinnamic acids are obtained after simple extractive work-up. Under the same conditions, benzaldehydes react with alkoxycarbonylbromomethy­lidenephosphorane to give arylpropiolic acids.

The process of anion transport trough a synthetic ion channel based in anion···π interactions is studied by means of computational methods. Employing two models for the units forming the channel, the calculations indicate that stable complexes are formed with any of bromide, chloride, fluoride or hydroxide anions. All these complexes exhibit strong interactions in the gas phase. When studied in water no favourable complexation was obtained for any of the anions studied, so anion···π interactions, though strong, are not capable of overcoming the cost of anion dehydration. However, it has been found that a process of hydroxide displacement by another anion is indeed favourable in water.

2- and 3-nitrobenzofurans are studied in polar thermal Diels-Alder reactions whit normal electron demand using several and structural different dienes. A very strong electron-acceptor group, such as nitro group, push the dienophilic character of these heterocyclic compounds and owing to this substituent is easily extruded under thermal conditions make this reaction sequence a simple method of organic compound's families with heteroatom rings preparation. This work is specifically concerned with theoretical studies using DFT methods. 2-nitrobenzofuran and 3-nitrobenzofuran react as dienophile against isoprene, 1-trimethylsilyloxy-1,3-butadiene, the Danishesfky diene and the Rawal's diene, taking part in a normal demand DA cycloaddition reactions. These reactions could be considered a domino process that is initialized by a polar D-A reaction, and the latter concerted elimination of nitrous acid from the [4 + 2] cycloadduct yields the corresponding dibenzofurans.

We have generated different resveratrol-coumarin hybrids with the aim of evaluate their biological applications and their pharmacological properties, particularly the inhibitory activity of monoamine oxidase enzyme. According to that, a first series of 3-aryl-4-hydroxycoumarins has been synthesized starting from aryl boronic acids and phenyliodonium zwitterions precursors by a palladium-catalyzed coupling reaction.

The ¹H, ¹³C and ¹⁵N NMR spectra, both in solution and in the solid state, of five 1,2-phenylenediamines have been recorded. Assignment of all the signals has been achieved and chemical shifts and coupling constants determined. When necessary homo- and heteronuclear 2D NMR experiments have been performed.