Comprehensive data on a 2D-QSAR model for Heme Oxygenase isoform 1 inhibitors
نویسندگان
چکیده
The data have been obtained from the Heme Oxygenase Database (HemeOxDB) and refined according to the 2D-QSAR requirements. These data provide information about a set of more than 380 Heme Oxygenase-1 (HO-1) inhibitors. The development of the 2D-QSAR model has been undertaken with the use of CORAL software using SMILES, molecular graphs and hybrid descriptors (SMILES and graph together). The 2D-QSAR model regressions for HO-1 half maximal inhibitory concentration (IC50) expressed as pIC50 (pIC50=-LogIC50) are here included. The 2D-QSAR model was also employed to predict the HO-1 pIC50values of the FDA approved drugs that are herewith reported.
منابع مشابه
Application of 3D-QSAR on a Series of Potent P38-MAP Kinase Inhibitors
One of the most applied methods in drug industry for development of new drugs is 3D-QSAR methodology. As p38-mitogen-activated protein kinase (p38-MAPK) plays a crucial role in regulating the production of such proinflammatory cytokines as tumor necrosis factor-α (TNF-α) and interleukin-1, emerging as an attractive target for new anti-inflammatory agents, we used a 3D-QSAR based method of Compa...
متن کاملنقش سیستم هم اکسیژناژ بر روی رشد تومور ملانوما در موش های نژاد C57Bl6
Background and Objective: Some evidence about the relationship between heme oxygenase and many cancers is available. Heme oxygenase has anti-apoptotic effects and contributes to tumor growth. The aim of this study was to evaluate the effect of heme oxygenase on melanoma tumor cells mitosis and tumor size in C57BL/6 mice. Materials and Methods: B16F10 melanoma cells were injected subcutaneously ...
متن کامل2D-QSAR and docking studies of 4-anilinoquinazoline derivatives as epidermal growth factor receptor tyrosine kinase inhibitors
Introduction: Epidermal growth factor receptor (EGFR) tyrosine kinase inhibitor derivatives play an important role in the treatment of cancer. We aim to construct 2D-QSAR models using various chemometrics using 4-anilinoquinazoline-containing EGFR TKIs. In addition, the binding profile of these compounds was evaluated using a docking study. Materials and Methods: In this study, 122 compounds of...
متن کاملInduction of Heme Oxygenase -1 By Lipocalin 2 Mediated By Nf-Kb Transcription Factor
Purpose: Effect of lipocalin 2 on the expression of heme oxygenase I , II and NF-kB transcription factor was the purpose of this survey. Materials and Methods: Lcn2 was cloned to pcDNA3.1 plasmid by using genetic engineering method. The recombinant vector was transfected to CHO and HEK293T to establish stable cell expressing lipocalin 2. The presence of lipocalin 2 gene in these cells was confi...
متن کاملTargeting of heme oxygenase-1 attenuates the negative impact of Ikaros isoform 6 in adult BCR-ABL1-positive B-ALL
The correlation between Heme oxygenase-1 (HO-1) and dominant-negative Ikaros isoform 6 (IK6) is unclear. Firstly, we detected that IK6 existed in 20 of 42 (47.6%) adult BCR-ABL1-positive B-lineage acute lymphoblastic leukemia (BCR-ABL1-positive B-ALL) by using reverse transcribed polymerase chain reaction (PCR) and nucleotide sequencing. IK6-positive patients had an unfavorable outcome compared...
متن کامل