ArticleCurrent topics in medicinal chemistry2025
Conformation Study and Design of Novel 6-Hydroxybenzothiazole-2- Carboxamides as Potentially Potent and Selective Monoamine Oxidase B Inhibitors for Neuroprotection.
Article in Current topics in medicinal chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
background6-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.
objectiveThe 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.
methodsThe 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.
resultsThe 3D-QSAR model exhibited favorable outcomes. The value of q
conclusionThis work has the potential to provide an insight into the development of active medicines that protect the nervous system against neurodegenerative disorders.
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