An integrated QSAR modeling approach to explore the structure-property and selectivity relationships of N-benzoyl-L-biphenylalanines as integrin antagonists.
Sk Abdul AminNilanjan AdhikariSonam BhargavaShovanlal GayenTarun JhaPublished in: Molecular diversity (2017)
Integrins [Formula: see text] and [Formula: see text] are important targets to treat different inflammatory diseases, such as multiple sclerosis, inflammatory bowel diseases, rheumatoid arthritis, atherosclerosis, and asthma. Despite being valuable targets, only a few work has been reported to date regarding molecular modeling studies on these integrins. Not only that, none of these reports addressed the selectivity issue between integrins [Formula: see text] and [Formula: see text]. Therefore, a major challenge regarding the design and discovery of selective integrin antagonists remains. In this study, a series of 142 N-benzoyl-L-biphenylalanines having both integrin [Formula: see text] and [Formula: see text] inhibitory activities were considered for a variety of QSAR approaches including regression and classification-based 2D-QSARs, Hologram QSARs, 3D-QSAR CoMFA and CoMSIA studies to identify the structural requirements of these integrin antagonists. All these QSAR models were statistically validated and subsequently correlated with each other to get a detailed understanding of the activity and selectivity profiles of these molecules.
Keyphrases
- smoking cessation
- molecular docking
- human milk
- molecular dynamics
- multiple sclerosis
- rheumatoid arthritis
- cell adhesion
- oxidative stress
- type diabetes
- high throughput
- deep learning
- emergency department
- preterm infants
- disease activity
- white matter
- ankylosing spondylitis
- lung function
- systemic lupus erythematosus
- cystic fibrosis
- structural basis
- drug induced
- single cell
- preterm birth