Pesticide Molecular Modeling: From Properties to Toxicology
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Biophysics".
Deadline for manuscript submissions: 30 December 2025 | Viewed by 129
Special Issue Editor
Interests: molecular modelling; theoretical chemistry; intermolecular interactions (hydrogen bonding and sigma-hole interactions); ligand-receptor interactions; insecticides-nAChRs (nicotinic acetylcholine receptors) interactions
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
The search for effective and safe pesticides, along with the comprehensive understanding of their potential toxicity, remains a critical focus of contemporary research. The environmental impact and limitations of certain widely used pesticides—particularly their persistence and accumulation in ecosystems—are now well-documented. Their large-scale use over recent decades has raised important concerns about possible cocktail effects, as many of these compounds and/or their metabolites are stable and detectable throughout the global environment.
Moreover, the unintended effects of these neurotoxic agents on non-target organisms—including insects, other invertebrates, and potentially mammals—have intensified concerns regarding their broader health implications, especially for humans. This context highlights an urgent need for robust data to accurately quantify pesticide toxicity and better rationalize their biological and ecological effects.
Theoretical and computational approaches—ranging from molecular modeling to multiscale simulations—play a pivotal role in this endeavor. These methods offer detailed atomic-level insights into molecular structures and mechanisms of action, e.g., the interactions with detoxifying enzymes such as cytochrome P450 monooxygenases (P450s), which are central to xenobiotic metabolism of both natural and synthetic pesticides. Such computational insights are invaluable for interpreting toxicity and guiding rational pesticide design.
This Special Issue aims to showcase contributions in this rapidly evolving field. Topics will include the development of new in silico methodologies and/or parameters for characterizing pesticide properties, as well as applications of established techniques—such as molecular docking, molecular dynamics, pharmacophore modeling, homology modeling, and hybrid QM/MM or QM/QM' simulations. While many computational tools were originally developed for pharmaceutical research, their applicability and reliability for studying pesticides—which often feature distinct chemical properties—remain an open question and a fertile area for investigation.
Prof. Dr. Jean-Yves Le Questel
Guest Editor
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Keywords
- pesticide
- three dimensional structure
- molecular docking
- molecular dynamics
- quantum mechanics
- homology modeling
- pesticide target interactions
- toxicity
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