SAR and QSAR in Environmental Research This is an RSS file. You can use it to subscribe to this data in your favourite RSS reader or to display this data on your own website or blog.

First report on pesticide sub-chronic and chronic toxicities against dogs using QSAR and chemical read-across
SAR QSAR Environ Res. 2024 Mar;35(3):241-263. doi: 10.1080/1062936X.2024.2320143. Epub 2024 Feb 23.ABSTRACTExcessive use of chemicals is the outcome of the industrialization of agricultural sectors which leads to disturbance of ecological balance. Various agrochemicals are widely used in agricultural fields, urban green areas, and to protect from various pest-associated diseases. Due to their long-term health and environmental hazards, chronic toxicity assessment is crucial. Since in vivo and in vitro toxicity assessments are costly, lengthy, and require a large number of animal experiments, in silico toxicity approaches a...
Source: SAR and QSAR in Environmental Research - February 23, 2024 Category: Environmental Health Authors: A Kumar P K Ojha K Roy Source Type: research

Ligand and structure-based discovery of phosphorus-containing compounds as potential metalloproteinase inhibitors
In this study, a methodology is proposed, combining ligand- and structure-based virtual screening tools, for the identification of phosphorus-containing compounds as inhibitors of zinc metalloproteases. First, we use Dragon molecular descriptors to develop a Linear Discriminant Analysis classification model, which is widely validated according to the OECD principles. This model is simple, robust, stable and has good discriminating power. Furthermore, it has a defined applicability domain and it is used for virtual screening of the DrugBank database. Second, docking experiments are carried out on the identified compounds th...
Source: SAR and QSAR in Environmental Research - February 21, 2024 Category: Environmental Health Authors: Y Ca ñizares-Carmenate Y Perera-Sardi ña Y Marrero-Ponce R D íaz-Amador F Torrens J A Castillo-Garit Source Type: research

Quantitative structure-property relationship modelling on autoignition temperature: evaluation and comparative analysis
SAR QSAR Environ Res. 2024 Feb 19:1-20. doi: 10.1080/1062936X.2024.2312527. Online ahead of print.ABSTRACTThe autoignition temperature (AIT) serves as a crucial indicator for assessing the potential hazards associated with a chemical substance. In order to gain deeper insights into model performance and facilitate the establishment of effective methodological practices for AIT predictions, this study conducts a benchmark investigation on Quantitative Structure-Property Relationship (QSPR) modelling for AIT. As novelties of this work, three significant advancements are implemented in the AIT modelling process, including exp...
Source: SAR and QSAR in Environmental Research - February 19, 2024 Category: Environmental Health Authors: J Chen L Zhu J Wang Source Type: research

Docking and other computing tools in drug design against SARS-CoV-2
SAR QSAR Environ Res. 2024 Feb;35(2):91-136. doi: 10.1080/1062936X.2024.2306336. Epub 2024 Feb 14.ABSTRACTThe use of computer simulation methods has become an indispensable component in identifying drugs against the SARS-CoV-2 coronavirus. There is a huge body of literature on application of molecular modelling to predict inhibitors against target proteins of SARS-CoV-2. To keep our review clear and readable, we limited ourselves primarily to works that use computational methods to find inhibitors and test the predicted compounds experimentally either in target protein assays or in cell culture with live SARS-CoV-2. Some w...
Source: SAR and QSAR in Environmental Research - February 14, 2024 Category: Environmental Health Authors: A V Sulimov I S Ilin A S Tashchilova O A Kondakova D C Kutov V B Sulimov Source Type: research

Exploring crucial structural attributes of quinolinyl methoxyphenyl sulphonyl-based hydroxamate derivatives as ADAM17 inhibitors through classification-dependent molecular modelling approaches
In this study, 94 quinolinyl methoxyphenyl sulphonyl-based hydroxamates as ADAM17 inhibitors were subjected to classification-based molecular modelling and binding pattern analysis to identify the significant structural attributes contributing to ADAM17 inhibition. The statistically validated classification-based models identified the importance of the P1' substituents such as the quinolinyl methoxyphenyl sulphonyl group of these compounds for occupying the S1' - S3' pocket of the enzyme. The quinolinyl function of these compounds was found to explore stable binding of the P1' substituents at the S1' - S3' pocket whereas t...
Source: SAR and QSAR in Environmental Research - February 12, 2024 Category: Environmental Health Authors: T B Samoi S Banerjee B Ghosh T Jha N Adhikari Source Type: research