3D-QSAR, design, molecular docking and dynamics simulation studies of novel 6-hydroxybenzothiazole-2-carboxamides as potentially potent and selective monoamine oxidase B inhibitors

3D-QSAR, design, molecular docking and dynamics simulation studies of novel 6-hydroxybenzothiazole-2-carboxamides as potentially potent and selective monoamine oxidase B inhibitors

Background6-hydroxybenzothiazole-2-carboxamide is a novel, potent and specific inhibitor of monoamine oxidase B (MAO-B), which can be used to study the molecular structure and develop new neuroprotective strategies.ObjectiveThe aim of this study was to create an effective predictive model from 6-hyd...

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Bibliographic Details
Main Authors: Dong Xie, Yongzheng Tian, Li Cao, Penghang Guo, Zhibiao Cai, Jie Zhou
Format: Article
Language:English
Published: Frontiers Media S.A. 2025-01-01
Series:Frontiers in Pharmacology
Subjects:
neuroprotective activity
6-hydroxybenzothiazole-2-carboxamide
monoamine oxidase B
QSAR
CoMSIA
Online Access:https://www.frontiersin.org/articles/10.3389/fphar.2025.1545791/full
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https://www.frontiersin.org/articles/10.3389/fphar.2025.1545791/full

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