Screen, analysis and evaluation of natural benzol-αpyrone-based β−carbonic anhydrase1 inhibitors for glaucoma

Carbonic anhydrases 1(CA1) is predicted prior target covered natural benzol-α-pyrone-based compounds in virtue of Bernoulli Naïve Bayes profiling. Screen new compounds to inhibit CA1 can cure glaucoma. The research adopts QSAR module and molecular docking model and evaluate the collected compounds. Build the 2D-QSAR (R2=0.9992) and 3D-QSAR (R2=0.868) to predict the Ki of collected compounds. According to QSAR, association analysis and docking, the superior compounds D53 and D45 can be screened and discovery terminal oxhydryl or terminal carbonyl compounds is combination better with CA1. Through enrichment analyzing, the benzol-α-pyrone-based compounds are proved to be related to primary open angle, glaucoma of childhood and open-angle and discovery biological processes include one-carbon metabolic process, positive regulation of catalytic activity, and regulation of establishment of protein localization are closely linked with benzol-α-pyrone-based compounds and glaucoma.