Identifikasi Senyawa Fitokimia Calcium Channel Blocker dengan Molecular Docking sebagai Pengembangan Terapi Hipertensi pada Kehamilan

AZIZAH, ASMA (2017) Identifikasi Senyawa Fitokimia Calcium Channel Blocker dengan Molecular Docking sebagai Pengembangan Terapi Hipertensi pada Kehamilan. Other thesis, Universitas Sebelas Maret.

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    Asma Azizah, G0013043, 2017. Identification of Phytochemical as Calcium Channel Blocker by Molecular Docking for Treatment of Hypertension in Pregnancy. Mini Thesis. Faculty of Medicine, Universitas Sebelas Maret, Surakarta. Introduction: Hypertension in pregnancy is one of the three main causes of maternal mortality in Indonesia. The currently used therapy is nifedipine. Nifedipine is a calcium channel blocker that works on Cav1.2. Until now, nifedipine has not been effective enough to reduce the prevalence of hypertension in pregnancy so that the search for new, more effective drugs with fewer side effects is needed. Indonesian herbs have the potential to be developed as a drug. The purpose of this study was to identify Indonesian herbs phytochemicals that could act as a calcium channel blocker. Methods: The research was a bioinformatics study with molecular docking method. Three-dimensional structure of human calcium channel Cav1.2 was obtained from homology modeling with target sequence human calcium channel Q13936 and template from rabbit calcium channel obtained froom PDB with an access code 5GJW. Nifedipine was used as a standard ligand and obtained from ZINC database with an access code ZINC19594578. The active compounds were obtained from HerbalDB and the three-dimensional structure was from PubChem National Center for Biotechnology Information (NCBI). This study used AutoDock Vina 1.1.2 to analyze the binding affinity. Visualization was done with Chimera 1.10 and PyMol 1.3. Results: The model had 72,35% sequence identity with human Cav1.2. The docking scores between Cav1.2 model and nifedipine was -2,1 kcal/mol at binding site Gln1060, Phe1129, Ser1132, and Ile1173. The compound obtusifolin 2-glucoside, actinodaphnine, oxonantenine, and morindone was the best compound based on the docking scores, Lipinski’s criteria, interaction, and conformation with nifedipine. Conclusions: Obtusifolin 2-glucoside, actinodaphnine, oxonantenine, and morindone potential to become calcium channel blocker computationally. In vitro assay should be used to evaluate the antagonist effect of those phytochemical on calcium channel blocker Cav1.2. Keywords: Pregnancy hypertension, herbal, molecular docking, nifedipine, calcium channel blocker

    Item Type: Thesis (Other)
    Subjects: R Medicine > R Medicine (General)
    Divisions: Fakultas Kedokteran
    Fakultas Kedokteran > Pendidikan Kedokteran
    Depositing User: faizah sarah yasarah
    Date Deposited: 27 Mar 2017 11:56
    Last Modified: 27 Mar 2017 11:56

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