Liposomal Epigallocatechin-3-Gallate for the Treatment of Intestinal Dysbiosis in Children with Autism Spectrum Disorder: A Comprehensive Review.

Autism Spectrum Disorder (ASD) is characterized by varying degrees of difficulty in social interaction and communication. These deficits are often associated with gastrointestinal symptoms, indicating alterations in both intestinal microbiota composition and metabolic activities. The intestinal microbiota influences the function and development of the nervous system.

Classification of Congeneric and QSAR of Homologous Antileukemic -Alkylcysteine Ketones.

Based on a set of six vector properties, the partial correlation diagram is calculated for a set of 28 -alkylcysteine diazomethyl- and chloromethyl-ketone derivatives. Those with the greatest antileukemic activity in the same class correspond to high partial correlations. A periodic classification is performed based on information entropy.

Structure-Activity Relationships of Cytotoxic Lactones as Inhibitors and Mechanisms of Action.

Background: Some lactones prevent protein Myb-dependent gene expression.

Objective: The object is to calculate inhibitors of Myb-brought genetic manifestation.

Methods: Linear quantitative structure-potency relations result expanded, among sesquiterpene lactones of a variety of macrocycles (pseudoguaianolides, guaianolides, eudesmanolides and germacranolides), to establish which part of the molecule constitutes their pharmacophore, and predict their inhibitory potency on Myb-reliant genetic manifestation, which may result helpful as leads for antileukaemic therapies with a new mechanism of action.

QSAR of Natural Sesquiterpene Lactones as Inhibitors of Myb-dependent Gene Expression.

Background: Protein c-Myb is a therapeutic target. Some sesquiterpene lactones suppress Myb-dependent gene expression, which results in their potential anti-cancer activity.

Material & Methods: Database ChEMBL is a representative of lactones for physicochemical and physiochemical properties.

Larvicidal activity prediction against mosquito using computational tools.

Background & Objectives: Aedes aegypti is an important vector for transmission of dengue, yellow fever, chikun- gunya, arthritis, and Zika fever. According to the World Health Organization, it is estimated that Ae. aegypti causes 50 million infections and 25,000 deaths per year.

Polyphenolic Phytochemicals in Cancer Prevention and Therapy: Bioavailability versus Bioefficacy.

Natural polyphenols are organic chemicals which contain phenol units in their structures. They show antitumor properties. However, a key problem is their short half-life and low bioavailability under in vivo conditions.

Quantitative Structure-Antioxidant Activity Models of Isoflavonoids: A Theoretical Study.

Seventeen isoflavonoids from isoflavone, isoflavanone and isoflavan classes are selected from Dalbergia parviflora. The ChEMBL database is representative from these molecules, most of which result highly drug-like. Binary rules appear risky for the selection of compounds with high antioxidant capacity in complementary xanthine/xanthine oxidase, ORAC, and DPPH model assays.

Information entropy-based classification of triterpenoids and steroids from Ganoderma.

A set of 71 triterpenoid and steroid compounds from Ganoderma were periodically classified using a procedure based on information entropy with artificial intelligence. Six features were used in hierarchical order to classify the triterpenoids and steroids structurally. The phytochemicals belonging to the same group in the periodic table present similar antioxidant activity, and those compounds belonging to the same period exhibit maximum resemblance.

Computational Study of Nanosized Drug Delivery from Cyclodextrins, Crown Ethers and Hyaluronan in Pharmaceutical Formulations.

The problem in this work is the computational characterization of cyclodextrins, crown ethers and hyaluronan (HA) as hosts of inclusion complexes for nanosized drug delivery vehicles in pharmaceutical formulations. The difficulty is addressed through a computational study of some thermodynamic, geometric and topological properties of the hosts. The calculated properties of oligosaccharides of D-glucopyranoses allow these to act as co-solvents of polyanions in water.

Molecular classification of pesticides including persistent organic pollutants, phenylurea and sulphonylurea herbicides.

Pesticide residues in wine were analyzed by liquid chromatography-tandem mass spectrometry. Retentions are modelled by structure-property relationships. Bioplastic evolution is an evolutionary perspective conjugating effect of acquired characters and evolutionary indeterminacy-morphological determination-natural selection principles; its application to design co-ordination index barely improves correlations.

Cluster solvation models of carbon nanostructures: extension to fullerenes, tubes, and buds.

Carbon nanobud (CNB), a hybrid material consisting of single-wall C-nanotubes (CNTs) (SWNTs) with covalently attached fullerenes, in cluster form is discussed in organic solvents. Theories are developed based on bundlet and droplet models describing size-distribution functions. Phenomena present a unified explanation in bundlet model in which free energy of CNBs involved in cluster is combined from two parts: a volume one proportional to the number of molecules n in aggregate and a surface one, to n(1/2).

QSPR prediction of chromatographic retention times of pesticides: partition and fractal indices.

The high-performance liquid-chromatographic retentions of red-wine pesticide residues are modeled by structure-property relationships. The effect of different types of features is analyzed: geometric, lipophilic, etc. The properties are fractal dimensions, partition coefficient, etc.

Classification of stilbenoid compounds by entropy of artificial intelligence.

A set of 66 stilbenoid compounds is classified into a system of periodic properties by using a procedure based on artificial intelligence, information entropy theory. Eight characteristics in hierarchical order are used to classify structurally the stilbenoids. The former five features mark the group or column while the latter three are used to indicate the row or period in the table of periodic classification.

Information theoretic entropy for molecular classification: oxadiazolamines as potential therapeutic agents.

In this review we present algorithms for classification and taxonomy based on information entropy, followed by structure-activity relationship (SAR) models for the inhibition of human prostate carcinoma cell line DU-145 by 26 derivatives of N-aryl-N-(3-aryl-1,2,4-oxadiazol-5-yl)amines (NNAs). The NNAs are classified using two characteristic chemical properties based on different regions of the molecules. A table of periodic properties of inhibitors of DU-145 human prostate carcinoma cell line is obtained based on structural features from the amine moiety and from the oxadiazole ring.

Classification of flavonoid compounds by using entropy of information theory.

A total of 74 flavonoid compounds are classified into a periodic table by using an algorithm based on the entropy of information theory. Seven features in hierarchical order are used to classify structurally the flavonoids. From these features, the first three mark the group or column, while the last four are used to indicate the row or period in a table of periodic classification.

QSPR prediction of retention times of phenylurea herbicides by biological plastic evolution.

A simple/sensitive high-performance liquid chromatographic method, with ultraviolet (UV) detection, was developed for phenylurea-herbicide analysis, which involves preconcentration using solid-phase extraction. Mobile phase was acetonitrile/water at flow-rate of 1 mL.min-1 with direct UV absorbance detection at 210 nm.

Cooperativity of protein binding to vesicles.

Electrostatics role is studied in protein adsorption to phosphatidylcholine (PC) and PC/phosphatidylglycerol (PG) small unilamellar vesicles (SUVs). Protein interaction is monitored vs. PG content at low ionic strength.

(Co-)solvent selection for single-wall carbon nanotubes: best solvents, acids, superacids and guest-host inclusion complexes.

Analysis of 1-octanol-water, cyclohexane-water and chloroform (CHCl(3))-water partition coefficients P(o-ch-cf) allows calculation of molecular lipophilicity patterns, which show that for a given atom log P(o-ch-cf) is sensitive to the presence of functional groups. Program CDHI does not properly differentiate between non-equivalent atoms. The most abundant single-wall carbon nanotube (SWNT), (10,10), presents a relatively small aqueous solubility and large elementary polarizability, P(o-ch-cf) and kinetic stability.

Fullerite crystal thermodynamic characteristics and the law of corresponding states.

The existence of single-wall carbon nanotubes in organic solvents in the form of clusters is discussed. A theory is developed based on a bundlet model, which enables describing the cluster-size distribution function. Comparison of calculated solubilities with experiments would permit obtaining energetic parameters, characterizing the interaction of a nanotube with its surrounding.

Comparative analysis of the electrostatics of the binding of cationic proteins to vesicles: asymmetric location of anionic phospholipids.

The role of electrostatics is studied in the adsorption of cationic proteins to zwitterionic phosphatidylcholine (PC) and anionic PC/phosphatidylglycerol (PG) mixed small unilamellar vesicles (SUVs). For model proteins the interaction is monitored vs. PG content at low ionic strength.