Ashek, Ali Lee, Cheolju Park, Hyunsung Cho, Seung Joo 2024-01-21T02:05:53Z 2024-01-21T02:05:53Z 2022-01-10 2006-10 0045-6535 https://pubs.kist.re.kr/handle/201004/135053 In the present study we have performed comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) on structurally diverse ligands of Ah (dioxin) receptor to explore the physico-chemical requirements for binding. All CoMFA and CoMSIA models have given q(2) value of more than 0.5 and r(2) value of more than 0.84. The predictive ability of the models was validated by an external test set, which gave satisfactory predictive r2 values. Best predictions were obtained with CoMFA model of combined modified training set (q(2) = 0.63 1, r(2) = 0.900), giving predictive residual value = 0.02 log unit for the test compound. Addition of CoMSIA study has elucidated the role of hydrophobicity and hydrogen bonding along with the effect of steric and electrostatic properties revealed by CoMFA. We have suggested a model comprises of four structurally different compounds, which offers a good predictability for various ligands. Our QSAR model is consistent with all previously established QSAR models with less structurally diverse ligands. (c) 2006 Elsevier Ltd. All rights reserved. English PERGAMON-ELSEVIER SCIENCE LTD DIBENZO-P-DIOXINS POLYCHLORINATED-BIPHENYLS QUANTITATIVE STRUCTURE HALOGENATED BIPHENYLS AROMATIC-HYDROCARBONS BINDING-SITES AH RECEPTOR RAT-LIVER 2,3,7,8-TETRACHLORODIBENZO-PARA-DIOXIN VALIDATION 3D QSAR studies of dioxins and dioxin-like compounds using CoMFA and CoMSIA Article 10.1016/j.chemosphere.2006.01.010 1 CHEMOSPHERE, v.65, no.3, pp.521 - 529 CHEMOSPHERE 65 3 521 529 scie scopus 000241098400020 2-s2.0-33747089177 Environmental Sciences Environmental Sciences & Ecology Article DIBENZO-P-DIOXINS POLYCHLORINATED-BIPHENYLS QUANTITATIVE STRUCTURE HALOGENATED BIPHENYLS AROMATIC-HYDROCARBONS BINDING-SITES AH RECEPTOR RAT-LIVER 2,3,7,8-TETRACHLORODIBENZO-PARA-DIOXIN VALIDATION 3D-QSAR dioxin CoMFA CoMSIA