Design of novel tazarotene derivatives as potential antipsoriatic drugs: physicochemical properties study and molecular docking analysis of their binding to retinoic acid receptor family (RAR-alpha, RAR-beta and RAR-gamma)
Publish place: Journal of Medicinal and Chemical Sciences، Vol: 3، Issue: 2
Publish Year: 1399
نوع سند: مقاله ژورنالی
زبان: English
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شناسه ملی سند علمی:
JR_JMCH-3-2_008
تاریخ نمایه سازی: 8 آذر 1400
Abstract:
Design of novel antipsoriatic drugs based on the medicinal compound Tazarotene is the main purpose of the present study. Firstly, the molecular structures of Tazarotene and its derivatives (F, Cl, CH۳, OCH۳, COOH, OH, NH۲ and CF۳) were optimized using density functional theory (DFT) at B۳LYP/۶-۳۱۱++G (d, p) computational method. Then, the optimized molecules were docked into the active site of the retinoic acid receptors. The molecular docking analyses revealed that, the Tazarotene derivatives with COOH, CF۳ and OCH۳ substituents can make strongest complexes with RAR-alpha, RAR-beta and RAR-gamma, respectively. Based on the physicochemical properties calculations, it was cleared that the CF۳ derivative of Tazarotene has better properties (receptor-ligand interaction efficiency, lipophilicity and skin permeation) compared with that of the Tazarotene.
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Authors
Mehdi Nabati
Synthesis and Molecular Simulation Laboratory, Chemistry Department, Pars Isotope Company, P.O. Box: ۱۴۳۷۶۶۳۱۸۱, Tehran, Iran
Vida Bodaghi-Namileh
Synthesis and Molecular Simulation Laboratory, Chemistry Department, Pars Isotope Company, P.O. Box: ۱۴۳۷۶۶۳۱۸۱, Tehran, Iran
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