Evaluation of the Aquatic Toxicity of Several Triazole Fungicides.

Fungicides play an important role in crop protection, but they have also been shown to adversely affect non-target organisms, including those living in the aquatic environment. The aim of the present study is to combine experimental and computational approaches to evaluate the effects of flutriafol, metconazole, myclobutanil, tebuconazole, tetraconazole and triticonazole on aquatic model organisms and to obtain information on the effects of these fungicides on , a freshwater plant, at the molecular level. The EC (the half-maximum effective concentration) values for the growth inhibition of in the presence of the investigated fungicides show that metconazole (EC = 0.

Assessment of the Effects of Triticonazole on Soil and Human Health.

Triticonazole is a fungicide used to control diseases in numerous plants. The commercial product is a racemate containing (R)- and (S)-triticonazole and its residues have been found in vegetables, fruits, and drinking water. This study considered the effects of triticonazole on soil microorganisms and enzymes and human health by taking into account the enantiomeric structure when applicable.

A Cheminformatics Study Regarding the Human Health Risks Assessment of the Stereoisomers of Difenoconazole.

Difenoconazole is a chemical entity containing two chiral centers and having four stereoisomers: (2,4)-, (2,4)-, (2,4)- and (2,4)-difenoconazole, the marketed product containing a mixture of these isomers. Residues of difenoconazole have been identified in many agricultural products and drinking water. A computational approach has been used to evaluate the toxicological effects of the difenoconazole stereoisomers on humans.

Computational Assessment of Chito-Oligosaccharides Interactions with Plasma Proteins.

It is widely recognized that chitin and chitosan are potential sources of bioactive materials and that their oligosaccharides reveal various biological activities (including antimicrobial) that are correlated with their structures and physicochemical properties. This study uses the molecular docking approach to assess the interactions of small chito-oligosaccharides (MW< 1500 Da) with plasma proteins in order to obtain information regarding their fate of distribution in the human organism. There are favorable interactions of small chito-oligomers with plasma proteins, the interactions with human serum albumin being stronger than those with α-1-acid glycoprotein.

Assessment of Pharmacological Profile of Low Molecular Weight Oligo-Hydroxyalkanoates.

Polyhydroxyalkanoates (PHAs) are a large class of polyesters that are biosynthesized by microorganisms at large molecular weights ( > 80 kDa) and have a great potential for medical applications because of their recognized biocompatibility. Among PHAs, poly(3-hydroxybutyrate), poly(4-hydroxybutyrate), poly(3-hydroxyvalerate), poly(4-hydroxyvalerate), and their copolymers are proposed to be used in biomedicine, but only poly(4-hydroxybutyrate) has been certified for medical application. Along with the hydrolysis of these polymers, low molecular weight oligomers are released typically.

Deeper inside the specificity of lysozyme when degrading chitosan. A structural bioinformatics study.

Lysozymes that were used in numerous in vitro experiments of chitosan degradation were regularly from hen egg-white. Human lysozyme has been proved to be more active than hen egg-white lysozyme when exerting its bacteriostatic effect and there is possible that the two enzymes have some different structural properties. Consequently, within this study, we compared the structural and physicochemical properties of the human and egg-white lysozymes and used the molecular docking approach to obtain information concerning the specificity of the interactions between chitooligosaccharides with these enzymes.

Solubility and ADMET profiles of short oligomers of lactic acid.

Polylactic acid (PLA) is a polymer with an increased potential to be used in different medical applications, including tissue engineering and drug-carries. The use of PLA in medical applications implies the evaluation of the human organism's response to the polymer inserting and to its degradation products. Consequently, within this study, we have investigated the solubility and ADMET profiles of the short oligomers (having the molecular weight lower than 3000 Da) resulting in degradation products of PLA.

Computational Assessment of the Pharmacological Profiles of Degradation Products of Chitosan.

Chitosan is a natural polymer revealing an increased potential to be used in different biomedical applications, including drug delivery systems, and tissue engineering. It implies the evaluation of the organism response to the biomaterial implantation. Low-molecular degradation products, the chito-oligomers, are resulting mainly from the influence of enzymes, which are found in the organism fluids.

Assessment of the properties of chitin deacetylases showing different enzymatic action patterns.

Chitin deacetylases are a group of enzymes catalysing the conversion of chitin to chitosan. Obtaining chitosan with established deacetylation degree and pattern is important for biomedical and biotechnological applications. Understandings of the structural properties of chitin deacetylases and the specificity of their interactions with chitin may conduct to the control of the pattern of deacetylation of chitosan.

Computational Assessment of Pharmacokinetics and Biological Effects of Some Anabolic and Androgen Steroids.

Purpose: The aim of this study is to use computational approaches to predict the ADME-Tox profiles, pharmacokinetics, molecular targets, biological activity spectra and side/toxic effects of 31 anabolic and androgen steroids in humans.

Methods: The following computational tools are used: (i) FAFDrugs4, SwissADME and admetSARfor obtaining the ADME-Tox profiles and for predicting pharmacokinetics;(ii) SwissTargetPrediction and PASS online for predicting the molecular targets and biological activities; (iii) PASS online, Toxtree, admetSAR and Endocrine Disruptomefor envisaging the specific toxicities; (iv) SwissDock to assess the interactions of investigated steroids with cytochromes involved in drugs metabolism.

Results: Investigated steroids usually reveal a high gastrointestinal absorption and a good oral bioavailability, may inhibit someof the human cytochromes involved in the metabolism of xenobiotics (CYP2C9 being the most affected) and reflect a good capacity for skin penetration.