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

Abstract

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.

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2025-01-10
2025-09-13

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/content/journals/ctmc/10.2174/0115680266354743241216065502
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Conformation Study and Design of Novel 6-Hydroxybenzothiazole-2-Carboxamides as Potentially Potent and Selective Monoamine Oxidase B Inhibitors for Neuroprotection
Bentham Science Publishers ; https://doi.org/10.2174/0115680266354743241216065502
/content/journals/ctmc/10.2174/0115680266354743241216065502
/content/journals/ctmc/10.2174/0115680266354743241216065502
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  • Article Type:     Research Article
Keywords: QSAR ; Neuroprotective activity ; 6-hydroxybenzothiazole-2-carboxamide ; COMSIA ; monoamine oxidase B

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