Publications

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Quantitative Structure–Activity Relationship Models for Predicting Inflammatory Potential of Metal Oxide Nanoparticles

Although substantial concerns about the inflammatory effects of engineered nanomaterial (ENM) have been raised, experimentally assessing toxicity of various ENMs is challenging and time-consuming. Alternatively, quantitative structure–activity relationship (QSAR) models…

Journal: Environmental Health Perspectives


Computational prediction models for assessing endocrine disrupting potential of chemicals

Endocrine disrupting chemicals (EDCs) mimic natural hormones and disrupt endocrine function. Humans and wildlife are exposed to EDCs might alter endocrine functions through various mechanisms and lead to an adverse…

Journal: Journal of Environmental Science and Health, Part C Environmental Carcinogenesis and Ecotoxicology Reviews


Structural Changes Due to Antagonist Binding in Ligand Binding Pocket of Androgen Receptor Elucidated through Molecular Dynamics Simulations

When a small molecule binds to the androgen receptor (AR), a conformational change can occur which impacts subsequent binding of co-regulator proteins and DNA. In order to accurately study this…

Journal: Frontiers in Pharmacology


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