Discovery of potent IRAK-4 inhibitors as potential anti-inflammatory and anticancer agents using structure-based exploration of IRAK-4 pharmacophoric space coupled with QSAR analyses

Mechanisms of action of hydroxychloroquine and chloroquine: implications for rheumatology

“…There is a great deal of interest in developing spe cific inhibitors of autophagy 150 for the treatment of can cers, which might have clinical value for rheumatology. Inhibitors of IRAK4 are also under investigation for the treatment of autoimmune diseases 151 as well as for the treatment of cancer 152 . This strategy does not interfere with MHC class II presentation, but might have more potent anticytokine effects than antimalarial drugs.…”

Discovery of natural‐derived Mpro inhibitors as therapeutic candidates for COVID‐19: Structure‐based pharmacophore screening combined with QSAR analysis

“…Such combinations were specifically selected using multiple linear regression (MLR) analysis complemented with genetic function algorithm (GFA). MLR works by modeling a linear correlation of dependent variables (i. e., IC 50 values) and independent variables (i. e., fit values and molecular descriptors) for particular number of training compounds (i. e., M pro inhibitors) [20,22,23]. Additional details about QSAR analysis and modeling are described under section SM-5 of supplementary material file.…”

Virtual Screening in the Identification of Sirtuins’ Activity Modulators

“…In parallel, a set of SIRT-2 inhibitors was submitted to the calculation of their physicochemical descriptors. Genetic Function Algorithm [ 266 ] and Multiple Linear Regression analysis [ 267 , 268 , 269 ] were used to select the best combination of pharmacophores and descriptors, building a single mathematical equation able to predict and explain activities. In particular, the resulting equation reports three descriptors and the fit value of the most suitable pharmacophore model.…”