Articles
Toxicity of Minoxidil—Comprehensive in Silico Prediction of Main Toxicity Endpoints: Acute Toxicity, Irritation of Skin and Eye, Genetic Toxicity, Health Effect, Cardiotoxicity and Endocrine System Disruption
This article focusses on elucidating the toxicological profile of minoxidil, a widely used pharmacological agent for alopecia, through the application of in silico methods using Tox Suite.
Articles
1-Nitropyrene Metabolism and Health Risk: Identification of Key Enzymes, Pathways, and Metabolites Using a Multimethod Approach
Polycyclic aromatic hydrocarbon (PAH) derivatives have a widespread presence in the environment, but their metabolism and potential risk remain unclear. In this study, we used molecular dynamics simulations and density functional theory to calculate the metabolic mechanism of 1-nitropyrene (1-NP), an important PAH derivative. ACD/Percepta database was used to screen the major metabolic enzymes that metabolize 1-NP.
Articles
Enhancing Efficiency of Natural Product Structure Revision: Leveraging CASE and DFT over Total Synthesis
In this paper, we propose using CASE and DFT methods as tools for preventive verification of an originally proposed structure, and elucidation of the correct structure if the original structure is deemed to be incorrect.