A highly predictive 3D-QSAR model for binding to the voltage-gated sodium channel: Design of potent new ligands |
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| Institution: | 1. Department of Chemistry, The University of Alabama at Birmingham, Birmingham, AL 35294, United States;2. Department of Psychiatry and Behavioral Neurobiology, The University of Alabama at Birmingham, Birmingham, AL 35294, United States;1. Department of Pharmacology, College of Oriental Medicine, Institute of Oriental Medicine, Kyung Hee University, 1 Hoegi-dong, Dongdaemun-gu, Seoul 130-701, Republic of Korea;2. Biochip Research Center, Hoseo University, 165, Sechul-ri, Baebang-myun, Asan, Chungnam 336-795, Republic of Korea;1. Department of Nephrology, Royal Hospital, Muscat, Oman;2. Néphrologie Dialyse et Transplantation, Université de Montpellier, Hôpital Lapeyronie, CHU de Montpellier, France;3. Endocrinologie, Université de Montpellier, Hôpital Lapeyronie, CHU de Montpellier, France;1. Independent Unit of Experimental Neuropathophysiology, Department of Pathophysiology, Medical University, Jaczewskiego 8, PL-20-954 Lublin, Poland;2. Department of Physiopathology, Institute of Agricultural Medicine, Jaczewskiego 2, PL-20-950 Lublin, Poland |
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| Abstract: | A comprehensive comparative molecular field analysis (CoMFA) model for the binding of ligands to the neuronal voltage-gated sodium channel was generated based on 67 diverse compounds. Earlier published CoMFA models for this target provided μM ligands, but the improved model described here provided structurally novel compounds with low nM IC50. For example, new compounds 94 and 95 had IC50 values of 129 and 119 nM, respectively. |
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| Keywords: | Sodium channel CoMFA model Nanomolar ligands |
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