Article ; Online: Integrated molecular docking, 3D QSAR and molecular dynamics simulation studies on indole derivatives for designing new Pim-1 inhibitors.
Journal of receptor and signal transduction research
2020 Volume 40, Issue 1, Page(s) 1–14
Abstract: ... The reliability of the models was established from conventional (r ...
Abstract | Pim-1 is one of the isoforms of pim proteins comprising pim-1, pim-2 and pim-3. It was basically recognized as proviral integration moloney murine leukemia virus which is associated with T-cell lymphomogenesis. Pim-1 is known to play a crucial role in cell cycle progression and acts as downstream target for the JAK/STAT signaling pathway. Recently it has emerged as a hopeful therapeutic target for cancer treatment as deregulation or over expression of pim causes hematologic cancers. In present article molecular docking based three dimensional quantitative structure and activity relationship and molecular dynamics simulation studies have been carried out on indole derivatives reported as pim-1 inhibitors. Initially docking was carried out to obtain the receptor specific orientation of the molecules and later to understand the structural requirements of pim-1 inhibitors robust 3 D QSAR models were built using CoMFA (comparative molecular field analysis) and CoMSIA (comparative molecular similarity indices analysis) methods. The reliability of the models was established from conventional (r |
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MeSH term(s) | Drug Design ; Hydrogen Bonding ; Hydrophobic and Hydrophilic Interactions ; Indoles/chemistry ; Indoles/pharmacology ; Inhibitory Concentration 50 ; Ligands ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Protein Kinase Inhibitors/chemistry ; Protein Kinase Inhibitors/pharmacology ; Proto-Oncogene Proteins c-pim-1/antagonists & inhibitors ; Proto-Oncogene Proteins c-pim-1/metabolism ; Quantitative Structure-Activity Relationship ; Static Electricity |
Chemical Substances | Indoles ; Ligands ; Protein Kinase Inhibitors ; Proto-Oncogene Proteins c-pim-1 (EC 2.7.11.1) |
Language | English |
Publishing date | 2020-01-13 |
Publishing country | England |
Document type | Journal Article |
ZDB-ID | 1230969-2 |
ISSN | 1532-4281 ; 1079-9893 |
ISSN (online) | 1532-4281 |
ISSN | 1079-9893 |
DOI | 10.1080/10799893.2020.1713809 |
Database | MEDical Literature Analysis and Retrieval System OnLINE |
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