Bond-Based 2D Quadratic Fingerprints in QSAR Studies. Virtual and In Vitro Tyrosinase Inhibitory Activity Elucidation
Gerardo M. Casañola-Martin,Gerardo M. Casañola-Martin,Yovani Marrero-Ponce,Yovani Marrero-Ponce,Mahmud Tareq Hassan Khan,Sher Bahadar Khan,Francisco Torrens,Facundo Pérez-Jiménez,Antonio Rescigno,Concepción Abad +9 more
TLDR
The results of quantitative structure–activity relationship (QSAR) studies of tyrosinase inhibitory activity are shown, by using the bond‐based quadratic indices as molecular descriptors and linear discriminant analysis (LDA) to generate discriminant functions to predict the anti‐tyrosinases activity.Abstract:
In this report, we show the results of quantitative structure–activity relationship (QSAR) studies of tyrosinase inhibitory activity, by using the bond-based quadratic indices as molecular descriptors (MDs) and linear discriminant analysis (LDA), to generate discriminant functions to predict the anti-tyrosinase activity. The best two models [Eqs (6) and (12)] out of the total 12 QSAR models developed here show accuracies of 93.51% and 91.21%, as well as high Matthews correlation coefficients (C) of 0.86 and 0.82, respectively, in the training set. The validation external series depicts values of 90.00% and 89.44% for these best two equations (6) and (12), respectively. Afterwards, a second external prediction data are used to perform a virtual screening of compounds reported in the literature as active (tyrosinase inhibitors). In a final step, a series of lignans is analysed using the in silico-developed models, and in vitro corroboration of the activity is carried out. An issue of great importance to remark here is that all compounds present greater inhibition values than Kojic Acid (standard tyrosinase inhibitor: IC50 = 16.67 μm). The current obtained results could be used as a framework to increase the speed, in the biosilico discovery of leads for the treatment of skin disorders.read more
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References
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Book
Handbook of Molecular Descriptors
TL;DR: This Users guide notations acronyms list of molecular descriptors contains abbreviations for molecular descriptor values that are useful for counting and topological descriptors calculation.
Journal Article
Methods in Enzymology.
TL;DR: This volume is keyed to high resolution electron microscopy, which is a sophisticated form of structural analysis, but really morphology in a modern guise, the physical and mechanical background of the instrument and its ancillary tools are simply and well presented.
Journal ArticleDOI
Beware of q2
TL;DR: It is argued that the high value of LOO q2 appears to be the necessary but not the sufficient condition for the model to have a high predictive power, which is the general property of QSAR models developed using LOO cross-validation.
Book
Molecular Connectivity in Structure-Activity Analysis
Lemont B. Kier,Lowell H. Hall +1 more
TL;DR: In this paper, the authors describe molecular connectivity as a structure-based approach to biological quantitative structure activity (QSAR) and present examples of quantitative structure-activity relationships, particularly in the areas of shape definition, aromaticity, and molecular flexibility.