Isolation, characterization and In-silico screening of compounds from Ziziphus rugosa bark for their antiulcer effect

To explore the interaction of compounds isolated from Ziziphus rugosa (Rahmnaceae) with human Histamine H₂ and H/K⁺ ATPase receptor proteins for In-silico antiulcer activity the present study was performed. Because of the exceptional availability of phytoconstituents as pure chemicals in natural products or standardised extracts, the possibilities for innovative drug development are nearly limitless. Ziziphus rugosa (Rahmnaceae) is one of the traditional medicinal plant used in treatment of various ailments and the ethanolic extract of its bark is reported to have antiulcer activity. Four compounds were isolated form the ethanolic extract of bark to explore the interaction of isolated compounds with human Histamine H₂ and H/K⁺ ATPase receptor proteins. We performed molecular docking studies using AutoDock4.2, non-targeted and local docking approaches were employed for the binding mode and interaction study of antiulcer compounds. From the results, Ligand [(4-[(E)-2-(5-ethyl-7-hydroxyquinazolin-2-yl) ethenyl]-2-methyl cyclohexane-1-carboxylic acid] showed binding affinity score -8.26 kcal/mol with Histamine-H₂ receptor and The ligand Beutilinc acid showed binding affinity score of -6.68 kcal/mol for (H⁺ /K⁺ -ATPase) receptor. From these studies, it is demonstrated that Ziziphus rugosa bark consists of potential leads for ulcer healing activity as revealed by in silico studies.