In silico approaches and tools for the prediction of drug metabolism and fate: A review
The fate of administered drugs is largely influenced by their metabolism. For example,
endogenous enzyme–catalyzed conversion of drugs may result in therapeutic inactivation or …
endogenous enzyme–catalyzed conversion of drugs may result in therapeutic inactivation or …
Exploration of computational approaches to predict the toxicity of chemical mixtures
S Kar, J Leszczynski - Toxics, 2019 - mdpi.com
Industrial advances have led to generation of multi-component chemicals, materials and
pharmaceuticals which are directly or indirectly affecting the environment. Although toxicity …
pharmaceuticals which are directly or indirectly affecting the environment. Although toxicity …
Prediction of aquatic toxicity of chemical mixtures by the QSAR approach using 2D structural descriptors
The rapid industrialization has led to the generation of various organic chemicals and multi-
component mixtures which affect the environment adversely. Although organic chemicals …
component mixtures which affect the environment adversely. Although organic chemicals …
A comprehensive analysis of royal jelly protection against cypermethrin-induced toxicity in the model organism Allium cepa L., employing spectral shift and molecular …
In this study, the toxicity of the pesticide cypermethrin and the protective properties of royal
jelly against this toxicity were investigated using Allium cepa L., a model organism. Toxicity …
jelly against this toxicity were investigated using Allium cepa L., a model organism. Toxicity …
[HTML][HTML] Insights into toxicity of polychlorinated naphthalenes to multiple human endocrine receptors: Mechanism and health risk analysis
This study explored the combined disruption mechanism of polychlorinated naphthalenes
(PCNs) on the three key receptors (estrogen receptor, thyroid receptor, and adrenoceptor) of …
(PCNs) on the three key receptors (estrogen receptor, thyroid receptor, and adrenoceptor) of …
QSAR prediction of additive and non-additive mixture toxicities of antibiotics and pesticide
LT Qin, YH Chen, X Zhang, LY Mo, HH Zeng, YP Liang - Chemosphere, 2018 - Elsevier
Antibiotics and pesticides may exist as a mixture in real environment. The combined effect of
mixture can either be additive or non-additive (synergism and antagonism). However, no …
mixture can either be additive or non-additive (synergism and antagonism). However, no …
Acute toxicity of benzophenone-type UV filters for Photobacterium phosphoreum and Daphnia magna: QSAR analysis, interspecies relationship and integrated …
H Liu, P Sun, H Liu, S Yang, L Wang, Z Wang - Chemosphere, 2015 - Elsevier
The hazardous potential of benzophenone (BP)-type UV filters is becoming an issue of great
concern due to the wide application of these compounds in many personal care products. In …
concern due to the wide application of these compounds in many personal care products. In …
A theoretical study of CO2 capture by highly hydrophobic type III deep eutectic solvents
The properties of tetraoctylammonium chloride: decanoic acid (for 1: 2 molecular ratio) were
studied using a molecular modeling approach to characterize its nanoscopic behavior and …
studied using a molecular modeling approach to characterize its nanoscopic behavior and …
[HTML][HTML] An in silico insight on inhibitory potential of short-chain PFHxA and PFHxS against endogenous antioxidant enzymes
Per-and polyfluoroalkyl substances (PFAS) are a large group of synthetic chemicals that are
globally used in various commercial products like cloths, carpets, cookware, firefighting …
globally used in various commercial products like cloths, carpets, cookware, firefighting …
Ameliorative effects of bilirubin on cell culture model of non-alcoholic fatty liver disease
Background Non-alcoholic fatty liver disease (NAFLD) is defined as the most prevalent
hepatic disorder that affects a significant population worldwide. There are several …
hepatic disorder that affects a significant population worldwide. There are several …