10.6084/m9.figshare.5755875.v1
Sk Abdul Amin
Sk Abdul
Amin
Nilanjan Adhikari
Nilanjan
Adhikari
Sandip Kumar Baidya
Sandip Kumar
Baidya
Shovanlal Gayen
Shovanlal
Gayen
Tarun Jha
Tarun
Jha
Structural refinement and prediction of potential CCR2 antagonists through validated multi-QSAR modeling studies
Taylor & Francis Group
2018
CCR2 antagonist
2D-QSAR
Bayesian classification
pharmacophore mapping
CoMFA
CoMSIA
2018-01-04 07:33:54
Journal contribution
https://tandf.figshare.com/articles/journal_contribution/Structural_refinement_and_prediction_of_potential_CCR2_antagonists_through_validated_multi-QSAR_modeling_studies/5755875
<p>Chemokines trigger numerous inflammatory responses and modulate the immune system. The interaction between monocyte chemoattractant protein-1 and chemokine receptor 2 (CCR2) may be the cause of atherosclerosis, obesity, and insulin resistance. However, CCR2 is also implicated in other inflammatory diseases such as rheumatoid arthritis, multiple sclerosis, asthma, and neuropathic pain. Therefore, there is a paramount importance of designing potent and selective CCR2 antagonists despite a number of drug candidates failed in clinical trials. In this article, 83 CCR2 antagonists by Jhonson and Jhonson Pharmaceuticals have been considered for robust validated multi-QSAR modeling studies to get an idea about the structural and pharmacophoric requirements for designing more potent CCR2 antagonists. All these QSAR models were validated and statistically reliable. Observations resulted from different modeling studies correlated and validated results of other ones. Finally, depending on these QSAR observations, some new molecules were proposed that may exhibit higher activity against CCR2.</p>