ADME studies of TUG-770 (a GPR-40 inhibitor agonist) for the treatment of type 2 diabetes using SwissADME predictor: In silico study

Azzam K.M.A. Negim E.-S. Aboul-Enein H.Y.
April 2022 Open Science Publishers LLP Inc.

Journal of Applied Pharmaceutical Science
2022 #12 Issue 4 159 - 169 pp.

In vivo absorption, delivery, metabolism, and elimination (ADME) testing is considered expensive, time-consuming, and animal lives put at risk, while in silico ADME testing is safer, easier, and faster. The aim of this study is to predict the ADME profile of drug candidates prior to their synthesis. TUG-770 in silico ADME experiments will be predicted in this study to tell what to expect from the clinical trials, to find a link between in vivo and in silico findings, and to improve the structure of TUG-770 so that biological activity is not harmed (unaffected) while unwanted ADME effects are reduced. The 2D and 3D structures of TUG-770 were drawn using ChemDraw 3D-Ultra version 19.0.0.22 by minimizing the energy using MM2 and Molecular Orbital Package (MOPAC) with the minimum Root-Mean-Square (RMS) gradient set to 0.01. The bioavailability radar revealed that the colored areas were bioavailable, which have properties like lipophilicity, flexibility, saturation scale, and polarity, which are the most favorable physicochemical environments for oral bioavailability and solubility. The molecular formula of the molecule, according to its physicochemical properties, is C₁₉H₁₄FNO₂ [307.32 (g/mol)]. This compound has 23 heavy atoms and 12 aromatic heavy atoms. In the sp³ hybridization, 0.16% of carbon atoms are active.

ChemDraw , in silico prediction , SwissADME , TUG-770

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Department of Pharmaceutical Sciences, Pharmacological and Diagnostic Research Center (PDRC), Faculty of Pharmacy, Al-Ahliyya Amman University, Amman, Jordan
Laboratory of Advanced Materials and Technology, Kazakh-British Technical University, Tole bi St. 59, Almaty, Kazakhstan
Department of Pharmaceutical and Medicinal Chemistry, Pharmaceutical and Drug Industries Research Division, National Research Center, Giza, Egypt

Department of Pharmaceutical Sciences
Laboratory of Advanced Materials and Technology
Department of Pharmaceutical and Medicinal Chemistry

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