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M. K. Sarath Josh, S. Pradeep, K. S. Vijayalekshmi Amma, S. Balachandran, U. C. Abdul Jaleel, Mukesh Doble, Friedrich Spener and Sailas Benjamin Phthalates efficiently bind to human peroxisome proliferator activated receptor and retinoid X receptor α, β, γ subtypes: an in silico approach Journal of Applied Toxicology 34

Article first published online: 11 JUL 2013 | DOI: 10.1002/jat.2902

This exhaustive in silico study looks into the molecular interactions of 15 hazardous diphthalates, their metabolites vis-á-vis certain natural and synthetic ligands with nuclear hPPAR and hRXR receptor subtypes via molecular docking using Glide. DIDP showed highest G score with hPPARγ, while DEHP generally showed a greater preference to hRXRs than hPPARs and showed highest G score with hRXRα. These in silico evidences would lead to further in vitro mechanistic as well as in vivo preclinical and clinical studies.

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