Isopropyl Gallate, a Gallic Acid Derivative: In Silico and In Vitro Investigation of Its Effects on .

Isopropyl gallate (IPG) is a polyphenol obtained from alterations in the gallic acid molecule via acid catalysis with previously reported leishmanicidal and trypanocidal activities. The present study aims to evaluate in silico binding activity towards some targets for antileishmanial chemotherapy against species, and ADMET parameters for IPG, as well as in vitro antileishmanial and cytotoxic effects. Molecular docking was performed using AutoDockVina and BIOVIA Discovery Studio software, whereas in silico analysis used SwissADME, and admetSAR software.

A kinetic model for hydrothermal pretreatment of sugarcane straw.

This work presents kinetic models of cellulose and hemicellulose extraction during hydrothermal pretreatment of sugarcane straw. Biomass was treated under conditions of 180, 195, and 210°C, using a solid/liquid ratio of 1:10 (w/v). In this study, cellobiose, glucose, formic acid and hydroxymethylfurfural (from cellulosic fraction) and xylose, arabinose, acetic acid, glucuronic acid and furfural (from hemicellulosic fraction) were taken into account in the kinetic parameters determination.

Enzymatic Hydrolysis of Pretreated Sugarcane Straw: Kinetic Study and Semi-Mechanistic Modeling.

Although there are already commercial-scale productions of second generation (2G) ethanol, focusing efforts on process optimization can be of key importance to make the production cost-effective in large scale. In this scenario, mathematical models may be useful in design, scale-up, optimization, and control of bioreactors. For this reason, the aim of this work was to study the kinetics of the enzymatic hydrolysis of cellulose from sugarcane straw.

Modeling the kinetics of complex systems: enzymatic hydrolysis of lignocellulosic substrates.

Lignocellulosic biomass is mainly composed of cellulose, hemicellulose, and lignin. Fuzzy logic, in turn, is a branch of many-valued logic based on the paradigm of inference under vagueness. This paper presents a methodology, based on computational intelligence, for modeling the kinetics of a complex reactional system.

Hybrid model for an enzymatic reactor: hydrolysis of cheese whey proteins by alcalase immobilized in agarose gel particles.

Cheese whey proteolysis, carried out by immobilized enzymes, can either change or evidence functional properties of the produced peptides, increasing the potential applications of this byproduct of the dairy industry. Optimization and scale-up of the enzymatic reactor relies on its mathematical model-a set of mass balance equations, with reaction rates usually given by Michaelis-Menten-like kinetics; no information about the distribution of peptides' molecular sizes is supplied. In this article, a hybrid model of a batch enzymatic reactor is presented, consisting of differential mass balances coupled to a "neural-kinetic model," which provides the molecular weight distributions of the resulting peptides.

Enzymatic synthesis of amoxicillin: avoiding limitations of the mechanistic approach for reaction kinetics.

A recurrent doubt that occurs to the enzyme-kinetics modeler is, When should I stop adding parameters to my mechanistic model in order to fit a non-conventional behavior? This problem becomes more and more involving when the complexity of the reaction network increases. This work intends to show how the use of artificial neural networks may circumvent the need of including an overwhelming number of parameters in the rate equations obtained through the classical, mechanistic approach. We focus on the synthesis of amoxicillin by the reaction of p-OH-phenylglycine methyl ester and 6-aminopenicillanic acid, catalyzed by penicillin G acylase immobilized on glyoxyl-agarose, at 25 degrees C and pH 6.