Pharmacophore Modeling of Janus Kinase Inhibitors: Tools for Drug Discovery and Exposition Prediction

• DOI: 10.20944/preprints202502.2289.v1
• Publication Date: 2025-03-03T03:06:51Z
• Authors: Florian Fischer; Veronika Temml; Daniela Schuster
• Keywords: Exposition (narrative)

Pesticides are essential in agriculture for protecting crops and boosting productivity, but their widespread use may pose significant health risks. Farmworkers face direct exposure through skin contact inhalation, which lead to hormonal imbalances, neurological disorders, elevated cancer Moreover, pesticide residues food water affect surrounding communities. One of the lesser investigated issues is immunotoxicity, mostly because chronic effects compound very complex study. As a case study, this work utilized pharmacophore modeling virtual screening identify pesticides that inhibit Janus kinases (JAK1, JAK2, JAK3) tyrosine kinase 2 (TYK2), pivotal immune response regulation associated with development increased infection susceptibility. We identified 64 potential candidates, 22 have previously been detected human body, as confirmed by Human Metabolome Database. These results underscore critical need further research into immunotoxic impacts respective on health.