Structural Bioinformatics in Receptor-Mediated Toxicology

Dear Colleagues,

The advent of highly accurate protein structure prediction has opened new frontiers in understanding the molecular basis of toxicity. A critical frontier lies in applying these predictive tools to systematically decode interactions between toxicants—such as environmental chemicals, pharmaceuticals, and biological toxins—and their proteinaceous receptors. This receptor-mediated triggering is a fundamental event governing endocrine disruption, neurotoxicity, carcinogenesis, and several other diseases.

This Special Issue focuses on the pivotal role of structural bioinformatics in elucidating these interactions. We seek contributions that integrate AI-based structure prediction, molecular docking, molecular dynamics simulations, and binding free energy calculations to establish fundamental, mechanism-based predictions of toxicant–receptor binding, allosteric modulation, and signaling disruption. This Issue will highlight how such integrated pipelines are transforming predictive toxicology and mechanistic risk assessment. By providing a dedicated forum for this interdisciplinary niche, we aim to bridge computational biophysics, toxicology, and pharmacology. This is essential for developing the precise tools needed for next-generation safety evaluation and the rational design of safer chemicals, directly supporting new approach methodologies (NAMs).

Dr. Rajesh Kumar Pathak
Guest Editor

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