TY - JOUR AU - Putra, Andrianopsyah Mas Jaya AU - Chaidir, Chaidir AU - Hanafi, Muhammad AU - Yanuar, Arry PY - 2017/10/30 Y2 - 2024/03/29 TI - PREDICTED BINDING MODE OF ANDROGRAPHOLIDE AND ITS DERIVATIVES BOUND TO PLASMODIUM FALCIPARUM GERANYLGERANYL PYROPHOSPHATE SYNTHASE JF - International Journal of Applied Pharmaceutics JA - Int J App Pharm VL - 9 IS - 0 SE - Original Article(s) DO - 10.22159/ijap.2017.v9s1.54_60 UR - https://journals.innovareacademics.in/index.php/ijap/article/view/23304 SP - 94-97 AB - <p>Objective: Andrographolide is a major secondary metabolite in the Indonesian herb sambiloto (<em>Andrographis</em> <em>paniculata</em>). It displays a moderate antiplasmodial activity against the chloroquine-resistant strain of <em>Plasmodium falciparum</em>. This study aimed to investigate andrographolide inhibition of geranylgeranyl pyrophosphate synthase (GGPPS) by andrographolide molecular docking.<br>Methods: A comparative modeling of <em>P. falciparum</em> GGPPS was conducted using one of the <em>Plasmodium vivax</em> GGPPS crystal structures as a template. The best model from this comparative modeling was then used in a molecular docking to investigate the binding mode of andrographolide in the <em>P. falciparum</em> GGPPS active site.<br>Results: In the <em>P. falciparum</em> GGPPS active site, andrographolide is situated with its double rings pointing toward the hydrophobic pocket, while its lactone group is positioned between first aspartate-rich motif and second aspartate-rich motif of the catalytic pocket.<br>Conclusions: In the active site, andrographolide is situated with its double rings pointing toward the hydrophobic pocket, while its lactone group is positioned in the catalytic pocket.</p> ER -