#148 In silico ADME and toxicity prediction of resveratrol derivatives for DPP-4 inhibition activity: Molecular docking study

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Singhal, S. .; Singhal, S. P. .; Patil, V. . #148 In Silico ADME and Toxicity Prediction of Resveratrol Derivatives for DPP-4 Inhibition Activity: Molecular Docking Study. J Pharm Chem 2022, 8.


Out of the various therapeutic targets available for diabetes mellitus (DM), dipeptidyl peptidase4 (DPP-4) inhibitors are found to be the safest, effective, and tolerable target. They act naturally to control blood glucose levels and improve nephropathy, retinopathy, and cardiovascular complications. Some phytoconstituents such as cirsmaritin (IC50 = 0.43±0.07 μM), hispidulin (IC50 = 0.49±0.06 μM), naringenin (IC50 = 2.5±0.29 μM) (Bower A. M. et al. 2014), resveratrol (IC50, 0.6±0.4 nM), luteolin (IC50, 0.12±0.01 μM), apigenin (IC50, 0.14±0.02 μM), and flavone (IC50, 0.17±0.01 μM), curcumin, erysenegalensein E were identified as strongest DPP-4 inhibitors. Present work aims to evaluate the ADME, toxicity, drug likeliness prediction, and docking studies of some resveratrol derivatives for their DPP-4 inhibition activity. Computer-aided toxicity and pharmacokinetic prediction studies attracted the attention of pharmaceutical industries as an alternative means to predict potential drug candidates. In the present study, in-silico pharmacokinetic properties (ADME), drug-likeness, toxicity profiles of thirty resveratrol derivatives as DPP-4 inhibitors for antidiabetic activity were examined using SwissADME, Pro Tox II, Way2Drug, vNN, and ADMET lab web tools. The drug-likeness prediction results showed most of the compounds obey Lipinski’s rule of five for their drug-like molecular nature. Further, molecular docking studies of these compounds were performed on the DPP-4 subunit and compared with natural DPP-4 inhibitors. Docking studies have led to the conclusion that there are some identical amino acid interactions as TYR666 and TYR662, seen in both synthesized compounds and natural DPP-4 inhibitors. This study completely gives a good scope for further derivatization and optimization of synthesized compounds to get clinical candidates as DPP-4 inhibitors for antidiabetic activity.

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