Journal article Open Access

DESIGN & MOLECULAR DOCKING STUDIES OF COUMARIN SUBSTITUTED 1, 3, 4-OXADIAZOLES AS GLYCOGEN SYNTHASE KINASE-3 INHIBITORS.

Purohit S.S.*, Kulkarni V.H., Joshi S.D.


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{
  "publisher": "Zenodo", 
  "DOI": "10.5281/zenodo.3864857", 
  "author": [
    {
      "family": "Purohit S.S.*, Kulkarni V.H., Joshi S.D."
    }
  ], 
  "issued": {
    "date-parts": [
      [
        2020, 
        5, 
        29
      ]
    ]
  }, 
  "abstract": "<p>Glycogen synthase kinase 3 (GSK-3) is a <a href=\"http://en.wikipedia.org/wiki/Serine/threonine_protein_kinase\">serine/threonine protein kinase</a> that mediates the addition of phosphate molecules onto <a href=\"http://en.wikipedia.org/wiki/Serine\">serine</a> and <a href=\"http://en.wikipedia.org/wiki/Threonine\">threonine</a> amino acid residues. First discovered in 1980 as a regulatory kinase for its namesake, <a href=\"http://en.wikipedia.org/wiki/Glycogen_synthase\">Glycogen synthase</a>, GSK-3 has since been identified as a kinase for over forty different proteins in a variety of different pathways. GSK-3 has recently been the subject of much research because it has been implicated in a number of diseases, including Type II diabetes (<a href=\"http://en.wikipedia.org/wiki/Diabetes_mellitus_type_2\">Diabetes mellitus type 2</a>), <a href=\"http://en.wikipedia.org/wiki/Alzheimer%27s_Disease\">Alzheimer&#39;s Disease</a>, <a href=\"http://en.wikipedia.org/wiki/Inflammation\">inflammation</a>, <a href=\"http://en.wikipedia.org/wiki/Cancer\">cancer</a>, and <a href=\"http://en.wikipedia.org/wiki/Bipolar_disorder\">bipolar disorder</a>. A plethora of GSK-3 inhibitors has been described and most of the effects were observed in vitro and cellular studies. Present study is aimed at design of GSK-3 Inhibitors, their molecular docking studies using online molecular docking software, i.e. www. Dockingserver.com. Based upon previous studies on 1, 3, 4-oxadiazoles as GSK-3 inhibitors, 1, 3, 4-oxadiazole molecule skeleton was taken as the core skeleton &amp; 4 different modifications were made. The compounds were docked with GSK (PDB ID: 3f88 and PDB ID: 4E7W).The results have shown appreciable molecular docking interactions with the GSK-3 protein amino acid residues. The Est. inhibition constant, Ki values for the ligands were observed in &micro;M values. . It is observed that Ligand I has shown Est. free energy of binding -10.17 which is said to be better than the other 3 ligands &amp; reference ligands.</p>", 
  "title": "DESIGN & MOLECULAR DOCKING STUDIES OF COUMARIN SUBSTITUTED 1, 3, 4-OXADIAZOLES AS GLYCOGEN SYNTHASE KINASE-3 INHIBITORS.", 
  "type": "article-journal", 
  "id": "3864857"
}
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