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INTRODUCTION Medium chain fatty acids MCFAs are recognized for their health benefits. They are used in enteral and parenteral nutrition for a series of medical conditions of patients suffering low absorption of fats, poor digestion, and metabolic difficulties related to cystic fibrosis, Crohn s disease, colitis and enteritis 1, 2. MCFAs with 6 to 14 carbons are of high interest for green chemistry due to their lathering and low-viscosity properties. They are widely used in detergents and lubricants. After esterification with alcohol, they can also be used as emulsifiers for foods and cosmetics, solvents for flavours, surface treatment of food products and as well as readily digestible fat in high-energy diets 3. In lipid research, thin layer chromatography TLC is commonly used for a rapid lipid fractionation and fatty acids profile characterizations. Nowadays, TLC constitutes a basic tool for modern analytical chemistry because of its

A new cytotoxic cyclononapeptide, sclerin, cyclo(–Dab1–Ser2–Tyr3–Gly4–Thr5–Val6–Ala7– Ile8–Pro9–) (1), was isolated from the methanol extract of the seeds of Annona scleroderma, together with the known metabolite, cyclosenegalin A, cyclo(–Pro1–Gly2–Leu3–Ser4–Ala5–Val6–Thr7–) (2). The planar structures for the two compounds were established by comprehensive analysis of NMR and ESI-HRMS data, and the absolute stereochemistry was stablished by Marfey’s method. Compound 1 showed moderate cytotoxic activity against the human prostate carcinoma cell line DU-145 at µM concentration.

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Computationally simulated micelle models provide useful information in molecular biological sciences. One perspective to investigate the mechanisms of micelle formation is through molecular dynamics (MD) simulations. In this study, we used the coarse-grained MD (CG-MD) simulation approach, and designed a model system of a micelle, formed by enzymatically modified phospholipids (PL). To perform the model simulation, we used a random mixture of PLs modified by phospholipase A1. This required enzymatic interesterification of soybean phosphatidylcholine (PC) with caprylic acid, along with purification and characterization by chromatographic techniques to determine the conformation of the esterified fatty acids and the corresponding phospholipid composition. The number of molecules used in the CG-MD simulation system was determined from the experimental critical micellar concentration (CMC) data. The simulation conditions, such as temperature, water and lipid concentration, were taken from the experimental settings. Our results showed that a micelle (elliptical vesicle structure) was formed within 150 ns. Moreover, the analysis confirmed that the stretched and elliptical structure was the best structure that could be formed. Our results confirmed that the modified PLs have a good tendency to form micelles depending on their geometric shapes and physicochemical properties. Finally, we propose that the simulated micellar structure as a simple model could be useful to design optimal and biocompatible nanoemulsions as possible vehicles for bioactive compounds.

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