2016
DOI: 10.4238/gmr.15038544
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Target fishing of glycopentalone using integrated inverse docking and reverse pharmacophore mapping approach

Abstract: ABSTRACT. Glycopentalone isolated from Glycosmis pentaphylla (family Rutaceae) has cytotoxic and apoptosis inducing effects in various human cancer cell lines; however, its mode of action is not 2 A.B. gurung et al. Genetics and Molecular Research 15 (3): gmr.15038544 known. Therefore, target fishing of glycopentalone using a combined approach of inverse docking and reverse pharmacophore mapping approach was used to identify potential targets of glycopentalone, and gain insight into its binding modes agains… Show more

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Cited by 6 publications
(4 citation statements)
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References 25 publications
(26 reference statements)
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“…These include reverse docking, binding mode identification, and ligand–protein interaction studies. Using reverse docking, researchers pinpointed TopoII as a potential target of several molecules with antiproliferative potential. ,, By comparing docking scores derived from different TopoII drug pockets, binding modes and molecular mechanisms of action of several compounds were elucidated. ,,, …”
Section: Discussionmentioning
confidence: 99%
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“…These include reverse docking, binding mode identification, and ligand–protein interaction studies. Using reverse docking, researchers pinpointed TopoII as a potential target of several molecules with antiproliferative potential. ,, By comparing docking scores derived from different TopoII drug pockets, binding modes and molecular mechanisms of action of several compounds were elucidated. ,,, …”
Section: Discussionmentioning
confidence: 99%
“…To our knowledge, all reverse docking studies with TopoII relied on the crystal structure of its ATPase domain (PDB 1ZXM), and therefore, only the catalytic mode of drug action was considered. Thus, the reverse docking was employed to identify putative targets for plant-derived proceraside A, frugoside, calotropin, and glycopentalone compounds, which demonstrated antiproliferative activity in several cancer cell lines. In these studies, the ATPase domain of TopoII cocrystallized with an ANP ligand (PDB 1ZXM) was utilized among six other structures of proteins known to play critical role in cell proliferation, cell growth and DNA repair/replication. As the result, proceraside A molecule produced a docking score (software used AutoDock 4.2) comparable to the native ANP ligand and was proposed as a potential TopoII catalytic inhibitor.…”
Section: The State Of the Artmentioning
confidence: 99%
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“…Reverse pharmacophore mapping, for example, pharmacophore model of proteins in the list of targets, is the starting point for the comparison of the pharmacophore models with the studied ligand [23]. A freely accessible web server known as PharmMapper is considered as a valuable resource of pharmacophorebased reverse screening [25]. It attempts to find the potential target applicants for small-molecule drugs, natural compounds, or novel compounds whose targets are still unidentified [26,27].…”
Section: Reverse Dockingmentioning
confidence: 99%