QSAR study on inhibition of brain 3-hydroxy-anthranilic acid dioxygenase (3-HAO): A molecular connectivity approach |
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Authors: | Vijay K Agrawal Rashmi Sohgaura Padmakar V Khadikar |
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Institution: | a Computer & QSAR Laboratories, A. P. S. University, Rewa-486 003, India b Research Division, Laxmi Pest and Fumigation Pvt. Ltd. 3, Khatipura, Indore 452 007, India |
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Abstract: | The ability of 4,5-, 4,6-disubstituted and 4,5,6-trisubstituted 3-hydroxyanthranilic acid derivatives to reduce the production of the excitotoxin quinolinic acid (QUIN) by inhibition of brain 3-hydroxyanthranilic acid dioxygenase (3-HAO) has been investigated using molecular connectivity indices (0χv, 1χv, 2χv). The in-vivo inhibition of 3-HAO in rat cortex (pIC50, nM) is used for this purpose. The regression models obtained suggest that the degree of branching of the compounds under study have a dominant role in the observed inhibition potency. The data were used to generate quantitative structure–activity relationship (QSAR) models for estimating the potency of 3-HAO. The information obtained from the correlation should be useful in designing more potent analogues. |
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