An integrated QSAR modeling approach to explore the structure-property and selectivity relationships of N-benzoyl-L-biphenylalanines as integrin antagonists

作者：Amin Sk Abdul; Adhikari Nilanjan; Bhargava Sonam; Gayen Shovanlal^*; Jha Tarun^*

来源：Molecular Diversity, 2018, 22(1): 129-158.

DOI：10.1007/s11030-017-9789-9

• Integrin
• N-benzoyl-L-biphenylalanine
• Selectivity
• QSAAR
• QAAR
• 3D-QSAR

Integrins and 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 and . 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 and 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.

• 出版日期2018-2