Neonicotinoid insecticide design: molecular docking, multiple chemometric approaches, and toxicity relationship with Cowpea aphids.

Neonicotinoids are the fastest-growing class of insecticides successfully applied in plant protection, human and animal health care. The significant resistance increases led to the urgent need for alternative new neonicotinoids, with improved insecticidal activity. We performed molecular docking to describe a common binding mode of neonicotinoids into the nicotinic acetylcholine receptor, and to select the appropriate conformations to derive models.

An Approach to Identify New Insecticides Against Myzus Persicae. In silico Study Based on Linear and Non-linear Regression Techniques.

Neonicotinoids are known to have high insecticidal potency, low mammalian toxicity and relatively tough activity for the development of resistance against aphids. A series of guadipyr insecticides, active against Myzus persicae was engaged in silico studies, based on Multiple Linear Regression (MLR), Partial Least Squares regression (PLS), Artificial Neural Networks (ANN), Support Vector Machine (SVM) and Pharmacophore modeling. Robust and predictive models were built using correlations between the insecticidal profile, expressed by experimental pLC values, and molecular descriptors, calculated from the energy optimized structures.

Design, Synthesis and Biological Activity Evaluation of S-Substituted 1-5-Mercapto-1,2,4-Triazole Derivatives as Antiproliferative Agents in Colorectal Cancer.

Colon cancer is a widespread pathology with complex biochemical etiology based on a significant number of intracellular signaling pathways that play important roles in carcinogenesis, tumor proliferation and metastasis. These pathways function due to the action of key enzymes that can be used as targets for new anticancer drug development. Herein we report the synthesis and biological antiproliferative evaluation of a series of novel S-substituted 1-3-R-5-mercapto-1,2,4-triazoles, on a colorectal cancer cell line, HT-29.

Elemental Characterization of Romanian Crop Medicinal Plants by Neutron Activation Analysis.

The metallic elements concentrations of medicinal plants (coriander, dill, , lavender, chamomile, mint, and plantain, used for phytopharmaceutical products), cultivated in unpolluted region, were analyzed by neutron activation analysis. The essential nutrients, macro-, micro-, and trace elements (K, Ca, Mg, Na, Fe, Mn, Rb, Sr, and Zn), potentially toxic elements (Al, As, Ba, Co, Sb, Cr, and V), and rare earth elements were monitored and were compared with those presented in the literature. An estimation of their contributions to intake and toxicity for a person was made, which revealed that (a) teas prepared from the examined plants represent useful contribution to the food provided intake of three essential macronutrients (K, Ca, and Mg); (b) the Cu, Mn, Rb, Sr, Zn, and rare earths levels are normal or low; (c) the quantities of As, Ba, Co, Sb, Cr, and V do not represent toxicological concerns; (d) the examination of the estimated Al and Fe quantities recovered in infusions in the conditions of usual daily tea consumption is below the Tolerable Daily Intake values.

Design, synthesis and pharmaco-toxicological assessment of 5-mercapto-1,2,4-triazole derivatives with antibacterial and antiproliferative activity.

The extensive biochemical research of multiple types of cancer has revealed important enzymatic signaling pathways responsible for tumor occurrence and progression, thus compelling the need for the discovery of new means with which to block these signaling cascades. The phosphoinositide 3-kinase/ protein kinase B (PI3K/AKT) pathway, which plays an important role in maintaining relevant cellular functions, exhibits various alterations in common human cancers, thus representing a suitable target in cancer treatment. Molecules bearing the 1,2,4-triazole moiety are known to possess multiple biological activities, including anticancer activity.

Combined molecular docking and QSAR study of fused heterocyclic herbicide inhibitors of D1 protein in photosystem II of plants.

Cinnoline, pyridine, pyrimidine, and triazine herbicides were found be inhibitors of the D1 protein in photosystem II (D1 PSII) electron transport of plants. The photosystem II inhibitory activity of these herbicides, expressed by experimental [Formula: see text] values, was modeled by a docking and quantitative structure-activity relationships study. A conformer ensemble for each of the herbicide structure was generated using the MMFF94s force field.

Clustering drug-drug interaction networks with energy model layouts: community analysis and drug repurposing.

Analyzing drug-drug interactions may unravel previously unknown drug action patterns, leading to the development of new drug discovery tools. We present a new approach to analyzing drug-drug interaction networks, based on clustering and topological community detection techniques that are specific to complex network science. Our methodology uncovers functional drug categories along with the intricate relationships between them.

Chemical Structure-Biological Activity Models for Pharmacophores' 3D-Interactions.

Within medicinal chemistry nowadays, the so-called pharmaco-dynamics seeks for qualitative (for understanding) and quantitative (for predicting) mechanisms/models by which given chemical structure or series of congeners actively act on biological sites either by focused interaction/therapy or by diffuse/hazardous influence. To this aim, the present review exposes three of the fertile directions in approaching the biological activity by chemical structural causes: the special computing trace of the algebraic structure-activity relationship (SPECTRAL-SAR) offering the full analytical counterpart for multi-variate computational regression, the minimal topological difference (MTD) as the revived precursor for comparative molecular field analyses (CoMFA) and comparative molecular similarity indices analysis (CoMSIA); all of these methods and algorithms were presented, discussed and exemplified on relevant chemical medicinal systems as proton pump inhibitors belonging to the 4-indolyl,2-guanidinothiazole class of derivatives blocking the acid secretion from parietal cells in the stomach, the 1-[(2-hydroxyethoxy)-methyl]-6-(phenylthio)thymine congeners' (HEPT ligands) antiviral activity against Human Immunodeficiency Virus of first type (HIV-1) and new pharmacophores in treating severe genetic disorders (like depression and psychosis), respectively, all involving 3D pharmacophore interactions.

Long-term degradation study of hyaluronic acid in aqueous solutions without protection against microorganisms.

The degradation of hyaluronan (HA) of different molecular weights (Mw 14.3, 267.2 and 1160.

The Hydractinia echinata test-system. III: Structure-toxicity relationship study of some azo-, azo-anilide, and diazonium salt derivatives.

Structure-toxicity relationships for a series of 75 azo and azo-anilide dyes and five diazonium salts were developed using Hydractinia echinata (H. echinata) as model species. In addition, based on these relationships, predictions for 58 other azo-dyes were made.

Spectral inverse quantum (Spectral-IQ) method for modeling mesoporous systems: application on silica films by FTIR.

The present work advances the inverse quantum (IQ) structural criterion for ordering and characterizing the porosity of the mesosystems based on the recently advanced ratio of the particle-to-wave nature of quantum objects within the extended Heisenberg uncertainty relationship through employing the quantum fluctuation, both for free and observed quantum scattering information, as computed upon spectral identification of the wave-numbers specific to the maximum of absorption intensity record, and to left-, right- and full-width at the half maximum (FWHM) of the concerned bands of a given compound. It furnishes the hierarchy for classifying the mesoporous systems from more particle-related (porous, tight or ionic bindings) to more wave behavior (free or covalent bindings). This so-called spectral inverse quantum (Spectral-IQ) particle-to-wave assignment was illustrated on spectral measurement of FT-IR (bonding) bands' assignment for samples synthesized within different basic environment and different thermal treatment on mesoporous materials obtained by sol-gel technique with n-dodecyl trimethyl ammonium bromide (DTAB) and cetyltrimethylammonium bromide (CTAB) and of their combination as cosolvents.

Structure simulation into a lamellar supramolecular network and calculation of the metal ions/ligands ratio.

Background: Research interest in phosphonates metal organic frameworks (MOF) has increased extremely in the last two decades, because of theirs fascinating and complex topology and structural flexibility. In this paper we present a mathematical model for ligand/metal ion ratio of an octahedral (Oh) network of cobalt vinylphosphonate (Co(vP)·H2O).

Results: A recurrent relationship of the ratio between the number of ligands and the number of metal ions in a lamellar octahedral (Oh) network Co(vP)·H2O, has been deducted by building the 3D network step by step using HyperChem 7.

A QSAR study using MTD method and Dragon descriptors for a series of selective ligands of α2C adrenoceptor.

A QSAR (quantitative structure-activity relationship) analysis of the binding affinities for a series of 43 quinoline derivatives active against the alpha2C adrenergic receptor was performed. Multiple linear regressions (MLR) were obtained using the minimum topological difference (MTD) descriptor and various descriptors which were calculated with Dragon3.0.

Hydractinia echinata test system. II. SAR toxicity study of some anilide derivatives of Naphthol-AS type.

In this paper, a toxicity study for a series of anilides of Naphthol-AS type is presented. The toxicity of the model compounds was determined by using the Hydractinia echinata (Hydrozoa) test system. Conformational analysis of Naphthol-AS derivatives was performed to elucidate the possible enzymatic hydrolysis mechanism of these compounds.