Xanthine oxidase targeted model setup and its application for antihyperuricemic compounds prediction by <i>in silico</i> methods

نویسندگان

چکیده

To achieve potential alternatives for hyperuricemia therapeutics, a novel structure-docking energy relationship model was established high-throughput screening inhibitors of xanthine oxidase (XO). Molecular docking performed between XO and 311 natural compounds from 6 traditional Chinese herbs. Then, simulated molecular 63 descriptors by multiple linear regressions (MLR), principal component regression (PCR), artificial neural network (ANN), respectively. The results showed that the ANN best to predict with coefficient determination (R2) mean squared error (MSE) at 0.8746 0.9414, data inhibitory activity were consistent prediction in vitro, which also further confirmed cell model. suggested provides paradigm framework inhibitors.

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ژورنال

عنوان ژورنال: eFood

سال: 2021

ISSN: ['2666-3066']

DOI: https://doi.org/10.53365/efood.k/147019