Topomer CoMFA study and molecular docking of phenylsulfamic acid derivatives as HPTP β inhibitors

Topomer CoMFA was used to build a three-dimensional quantitative structure-activity relationship (3D-QSAR) model for 27 Aminosulfamic acid derivative in this paper, The mutual verification coefficient q² is 0.713, the non-cross correlation coefficient r² is 0.995 the principal component number N is 6, and the standard estimation error SEE is 0.183. The results show that the model has better predictive ability. The Topomer Search was used to screen the R-based gene in the ZINC database, and 5 new molecules. Finally, by using molecular docking, the action mechanism of new molecule and Aminosulfamic acid derivative was studied, and the results showed that the new molecule act obviously with A/ARG220, A/ARG63 and A/ASN115 sites of protease. (authors)