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Christinin is a saponin glycoside derivative which is the most abundant in the leaves of Arabic bidara (Ziziphus spinachristi L.). This compound is thought to have activity as an effective antimicrobial against bacteria and fungi, such as Staphylococcus epidermidis, Escherichia coli, and Candida albicans which often cause infections on the skin surface which can usually be treated with use of an antiseptic solution. This study aims to identify, evaluate and explore the affinity and molecular interactions between christinin-A, B, C, and D against target macromolecules in Staphylococcus epidermidis, Escherichia coli and Candida albicans by using in silico molecular docking simulations. The geometry of the test compound molecule was optimized first by using GaussView 5.0.8 and Gaussian09 software. The best conformation was chosen for interaction studies on target macromolecules using MGLTools 1.5.6 software equipped with AutoDock 4.2. The interactions that were formed were then observed using the BIOVIA Discovery Studio 2020 software. Based on the results of molecular docking simulations, christinin compounds have good affinity for target macromolecules in Staphylococcus epidermidis, Escherichia coli and Candida albicans. Thus, it is predicted that this compound can be used as a candidate for the main component of natural antiseptics.

Studi Interaksi Senyawa Turunan Saponin dari Daun Bidara Arab (Ziziphus spina-christi L.) sebagai Antiseptik Alami secara In Silico