Indrawan I. Wayan Agung, Handono Kalim, W.B. Siti Chandra, Bambang Rahardjo
Thymoquinone is the main active compound from Nigella sativa and can be used as traditional medice such as preclamsia treatment. Inflammation is one of the pathophysiologic process in Preeclampsia. Preeclampsia is a sistemic inflammatory disease that induces endothelial dysfunction as the main disorder. The aim of this study is to evaluate the role of thymoquinone as antiinflammatory through computational study. The method for predicting the activity is Pass Server online that can predict activity of chemical compound based on structure activity relationship. Model of thymoquine was retrieved from pubchem and model of NF-kB inhibitor was collected from protein data bank. The prediction of protein-protein interaction was conducted using string db and molecular docking analysis for evaluating the potential inhibition of thymoquinone was done using patchdock and firedock web service. Molecular interaction was done using ligplot and the visualization of biomolecules was used PyMol, Chimera and Ligand Scout. The result showed that thymoquinone have antiinflammatory activity indicated by probability score (Pa) 0.6. Docking result showed that thymoquinone can bind to NF-kB inhibitor with high binding affinity (-4.10 Kcal/mol) and it interact with threonin 39 using hydrogen bond and three hydrophobic interaction. The complex can inhibit the phosphorylation process of NF-kB inhibitor. It can be concluded that Thymoquinone is potential for inhibiting the p65 NF-kB activation through inhibit Ikb. Thymoquinine from nigella sativa extract can be a candidate for preclampsia treatment in the future. © 2016, International Journal of Pharmaceutical and Clinical Research. All Rights Reserved.
Department of Obstetric and Gynecology Saiful Anwar Public Hospital, Malang, East Java, Indonesia; Department of Internal Medicine, Faculty of Medicine, Brawijaya University, Malang, East Java, Indonesia
