Pharmacophore-Based Virtual Screening of Novel GSTP1-1 Inhibitors
| Autor: | Kayhan Bolelli, Tugba Ertan-Bolelli |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2018 |
| Předmět: |
0301 basic medicine
Engineering Chemical Protein Data Bank (RCSB PDB) pharmacophore analysis 02 engineering and technology Mühendislik Kimya lcsh:Chemistry 03 medical and health sciences chemistry.chemical_compound GSTP1 GSTP1-1 chemistry.chemical_classification Virtual screening drug resistance Chemistry General Chemistry 021001 nanoscience & nanotechnology Ligand (biochemistry) virtual screening 030104 developmental biology Enzyme Biochemistry lcsh:QD1-999 Lipinski's rule of five Pharmacophore 0210 nano-technology Xenobiotic ADME/Tox drug resistance GSTP1-1 pharmacophore analysis virtual screening ADME/Tox |
| Zdroj: | Journal of the Turkish Chemical Society, Section A: Chemistry, Vol 5, Iss 3, Pp 1279-1286 (2018) Volume: 5, Issue: 3 1279-1286 Journal of the Turkish Chemical Society Section A: Chemistry |
| ISSN: | 2149-0120 |
| Popis: | Glutathione transferase enzymes play an important role in metabolism and detoxification of numerous xenobiotics, electrophilic drugs, environmental carcinogens, and products of oxidative stress in living organisms. Human GST P1-1 is the most prevalent isoform of the mammalian cytosolic GSTs and this enzyme participates in a particular role in one of the mechanisms of the development of resistance in cancer cells toward the administration of anticancer agents in chemotherapy. Herein, pharmacophore analysis were performed using bioactive conformation of the known inhibitor of GSTP1-1, ethacrynic acid (pdb ID:2GSS). Phase module of the Schrödinger suite was used to generate pharmacophore hypothesis. Molecules with same pharmacophoric features were screened from among the commercially available compounds in the ZINC database and ligand filtration was also done to obtain an efficient collection of hit molecules by employing Lipinski “rule of five” using Qikprop module. As a result, some of the compounds obtained from this study, could be the promising inhibitors of hGSTP1-1 enzyme. |
| Databáze: | OpenAIRE |
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