文献类型：期刊文献

英文题名：Conformation Study and Design of Novel 6-Hydroxybenzothiazole-2-Carboxamides as Potentially Potent and Selective Monoamine Oxidase B Inhibitors for Neuroprotection

作者：Xie, Dong[1,2];Guo, Penghang[1,2];Zhao, Quantang[1,2];Gao, Yu[1,2];Zhang, Jianan[1,2];Zhou, Jie[1]

第一作者：Xie, Dong

通信作者：Zhou, J[1]

机构：[1]Chinese Peoples Liberat Army, 940th Hosp Joint Logist Support Force, Dept Neurosurg, Lanzhou 730000, Peoples R China;[2]Gansu Univ Tradit Chinese Med, Dept Clin Coll Med 1, Lanzhou 730000, Peoples R China

第一机构：Chinese Peoples Liberat Army, 940th Hosp Joint Logist Support Force, Dept Neurosurg, Lanzhou 730000, Peoples R China

通信机构：[1]corresponding author), Chinese Peoples Liberat Army, 940th Hosp Joint Logist Support Force, Dept Neurosurg, Lanzhou 730000, Peoples R China.

年份：2025

外文期刊名：CURRENT TOPICS IN MEDICINAL CHEMISTRY

收录：;WOS:【SCI-EXPANDED(收录号:WOS:001415115600001)】；

基金：Science and Technology Program Project of Lanzhou Municipal Science and Technology Bureau financially supported this study with grant number 2023-ZD-167.

语种：英文

外文关键词：Neuroprotective activity; 6-hydroxybenzothiazole-2-carboxamide; monoamine oxidase B; QSAR; COMSIA

摘要：Background 6-hydroxybenzothiazole-2-carboxamide is a novel, potent, and specific monoamine oxidase B inhibitor that can be used to study the structure of molecules and come up with new ways to protect neurons.Objective The objective of this work was to create an effective model using derivatives of 6-hydroxybenzothiazole-2-carboxamide and establish a dependable predictive foundation for the development of neuroprotective monoamine oxidase B inhibitors for the treatment of neurodegenerative diseases.Methods The construction and optimization of all compounds were carried out sequentially using ChemDraw software and Sybyl-X software. The optimized compounds were further analyzed using the COMSIA approach and the Sybyl-X software tool for QSAR modeling. A set of novel compounds of 6-hydroxybenzothiazole-2-carboxamide were created and their IC50 values were forecasted using QSAR modeling. Ultimately, the recently developed compounds underwent a screening process using their IC50 values, and molecular docking tests were conducted on the ten most promising compounds with the highest IC50 values.Results The 3D-QSAR model exhibited favorable outcomes. The value of q2 in the COMSIA model was 0.569. The model demonstrated a superior r2 value of 0.915, a lower SEE of 0.109, and a higher F-value of 52.714. The statistical findings and validation of the model were deemed adequate. Furthermore, analyzing the contour plots might assist in identifying the necessary structural specifications.Conclusion This work has the potential to provide an insight into the development of active medicines that protect the nervous system against neurodegenerative disorders.