Muddassar, M. Pasha, F. A. Chung, H. W. Yoo, K. H. Oh, C. H. Cho, S. J. 2024-01-20T23:34:37Z 2024-01-20T23:34:37Z 2021-09-03 2008-03 1110-7243 https://pubs.kist.re.kr/handle/201004/133700 Research by other investigators has established that insulin-like growth factor-1 receptor (IGF-1R) is a key oncological target, and that derivatives of 1, 3-disubstituted-imidazo[ 1,5-alpha] pyrazine are potent IGF-1R inhibitors. In this paper, we report on our three-dimensional quantitative structure activity relationship (3D-QSAR) studies for this series of compounds. We validated the 3D-QSAR models by the comparison of two major alignment schemes, namely, ligand-based (LB) and receptor-guided (RG) alignment schemes. The latter scheme yielded better 3D-QSAR models for both comparative molecular field analysis (CoMFA) (q(2) = 0.53, r(2) = 0.95) and comparative molecular similarity indices analysis (CoMSIA) (q(2) = 0.51, r(2) = 0.86). We submit that this might arise from the more accurate inhibitor alignment that results from using the structural information of the active site. We conclude that the receptor-guided 3D-QSAR may be helpful to design more potent IGF-1R inhibitors, as well as to understand their binding affinity with the receptor. Copyright (c) 2008 M. Muddassar et al. English HINDAWI LTD GROWTH-FACTOR-I BREAST-CANCER COMFA MOLECULES KINASE COMSIA FIELD QSAR Receptor guided 3D-QSAR: A useful approach for designing of IGF-1R inhibitors Article 10.1155/2008/837653 1 JOURNAL OF BIOMEDICINE AND BIOTECHNOLOGY JOURNAL OF BIOMEDICINE AND BIOTECHNOLOGY scie scopus 000255761000001 2-s2.0-41149088721 Biotechnology & Applied Microbiology Medicine, Research & Experimental Biotechnology & Applied Microbiology Research & Experimental Medicine Article GROWTH-FACTOR-I BREAST-CANCER COMFA MOLECULES KINASE COMSIA FIELD QSAR 3D QSAR molecular docking receptor-guided alignment inhibitors