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Novel coumarin-based tyrosinase inhibitors discovered by OECD principles-validated QSAR approach from an enlarged, balanced database

Content Provider	Springer Nature Link
Author	Le Thi Thu, Huong Casañola Martín, Gerardo M. Marrero Ponce, Yovani Rescig, Antonio Saso, Lucia Parmar, Virinder S. Torrens, Francisco Abad, Concepción
Copyright Year	2010
Abstract	The present work is devoted to the development and application of a multi-agent Quantitative Structure-Activity Relationship (QSAR) classification system for tyrosinase inhibitor identification, in which the individual QSAR outputs are the inputs of a fusion approach based on the voting mechanism. The individual models are based on TOMOCOMD-CARDD (TOpological Molecular COMputational Design-Computer Aided Rational Drug Design) atom-based bilinear descriptors and Linear Discriminant Analysis (LDA) on a novel enlarged, balanced database of 1,429 compounds within 701 greatly dissimilar molecules presenting anti-tyrosinase activity. A total of 21 adequate models are obtained taking into account the requirements of the Organization for Economic Cooperation and Development (OECD) principles for QSAR validation and present global accuracies (Q) above 84.50 and 79.27% in the training and test sets, respectively. The resulted fusion system is used for the in silico identification of synthesized coumarin derivatives as novel tyrosinase inhibitors. The 7-hydroxycoumarin (compound C07) shows potent activity for the inhibition of monophenolase activity of mushroom tyrosinase giving a value of inhibition percentage close to 100% in vitro assays, by means of spectrophotometric analysis. The current report could help to shed some clues in the identification of new chemicals that inhibit tyrosinase enzyme, for entering in the pipeline of drug discovery development.
Starting Page	507
Ending Page	520
Page Count	14
File Format	PDF
ISSN	13811991
Journal	Molecular Diversity
Volume Number	15
Issue Number	2
e-ISSN	1573501X
Language	English
Publisher	Springer Netherlands
Publisher Date	2010-09-03
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Tyrosinase inhibitor TOMOCOMD-CARDD software Atom-based bilinear index Linear discriminant analysis QSAR model OECD principle In silico identification In vitro corroboration Coumarin Pharmacy Polymer Sciences Biochemistry Organic Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Medicine Drug Discovery Molecular Biology Physical and Theoretical Chemistry Information Systems Catalysis Inorganic Chemistry

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