Informed Use of 3D-QSAR for the Rational Design of Coumarin Derivatives as Potent and Selective MAO B Inhibitors.

Autor:	Gambacorta N; Department of Pharmacy-Pharmaceutical Sciences, University of Bari 'Aldo Moro', Bari, Italy., Catto M; Department of Pharmacy-Pharmaceutical Sciences, University of Bari 'Aldo Moro', Bari, Italy., Pisani L; Department of Pharmacy-Pharmaceutical Sciences, University of Bari 'Aldo Moro', Bari, Italy., Carotti A; Department of Pharmacy-Pharmaceutical Sciences, University of Bari 'Aldo Moro', Bari, Italy., Nicolotti O; Department of Pharmacy-Pharmaceutical Sciences, University of Bari 'Aldo Moro', Bari, Italy. orazio.nicolotti@uniba.it.
Jazyk:	angličtina
Zdroj:	Methods in molecular biology (Clifton, N.J.) [Methods Mol Biol] 2023; Vol. 2558, pp. 197-205.
DOI:	10.1007/978-1-0716-2643-6_15
Abstrakt:	The quantitative structure-activity relationship method based on the three-dimensional structure of the target molecules (3D-QSAR) represents a valuable predictive tool for the design of new bioactive agents. Herewith, a detailed procedure is described which uses a pool comprising 67 derivatives substituted at position 4 and 7 of the common coumarin scaffold as a benchmark for deriving a predictive 3D-QSAR model employed for guiding the rational design of 10 new potent and selective MAO B inhibitors. (© 2023. The Author(s), under exclusive license to Springer Science+Business Media, LLC, part of Springer Nature.)
Databáze:	MEDLINE
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