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Molecular Docking of Rhus Longipes Leaves Phytocompounds Against Dipeptidyl Peptidase IV (DPP4) and Alpha-Amylase Protein Associated with Diabetes Mellitus

Olasunkanmi, Adedoyin Adetutu & Afuye Oyewale Olukorede, Volume 4 Issue 2, December 2023 Pages 23-36, Published: 2023-12-13


In southwestern Nigeria, Rhus longipes is famous for its traditional medicinal uses. In our latest study, we presented GC-MS analysis, antioxidant activity, and the determination of components of the methanol extract of this plant. Using in silico methods, the present work aimed to perform molecular docking and ADME/drug screening on the newly discovered potentially active candidate compounds obtained from the methanol extract of Rhus longipes leaves. Using PyRx software, the drugs were molecularly attached to the target proteins amylase and dipeptidyl peptidase-IV. The online tool SwissADME was used to calculate physicochemical, ADME, and drug-like properties. With significant binding interactions between the compounds ferulic acid, 4-hydroxycoumarin, estriol, miglitol (a standard amylase inhibitor), sitagliptin (a standard dipeptidyl peptidase-IV inhibitor), and ferulic acid, the result has confirmed the antidiabetic properties of the plant leave extract. 2,2-dibromocholestanone, deoxymorellin, cholest-2-eno(2,3-B)-quinoxaline, and on the active sites of two target proteins. Six compounds (ferulic acid, 4-hydroxycoumarin, estriol, cholest2eno(2,3B)quinoxaline, deoxymorellin, and 2,2-dibromocholestanone) produced the best binding sites compared to the target proteins, and four of them performed well, showing that the drug is relatively optimal chemical and medicinal properties. Accordingly, the present study concluded that these chemicals may have contributed to the reported antidiabetic properties of these plants. They can now be studied further as potential pharmaceuticals or drug-like molecules