Abstract
Virtual screening (VS) is a discovery technique to identify novel compounds with therapeutic and preventive efficacy against disease. Our current focus is on the in silico screening and discovery of novel peroxisome proliferator-activated receptor-gamma (PPARγ) agonists. It is well recognized that PPARγ agonists have therapeutic applications as insulin sensitizers in type 2 diabetes or as anti-inflammatories. VS is a cost- and time-effective means for identifying small molecules that have therapeutic potential. Our long-term goal is to devise computational approaches for testing the PPARγ-binding activity of extensive naturally occurring compound libraries prior to testing agonist activity using ligand-binding and reporter assays. This review summarizes the high potential for obtaining further fundamental understanding of PPARγ biology and development of novel therapies for treating chronic inflammatory diseases through evolution and implementation of computational screening processes for immunotherapeutics in conjunction with experimental methods for calibration and validation of results.
Highlights
Transdisciplinary research has become a common means of addressing the most pressing societal problems
It is well recognized that PPARγ agonists have therapeutic applications as insulin sensitizers in type 2 diabetes or as anti-inflammatories
This review summarizes the high potential for obtaining further fundamental understanding of PPARγ biology and development of novel therapies for treating chronic inflammatory diseases through evolution and implementation of computational screening processes for immunotherapeutics in conjunction with experimental methods for calibration and validation of results
Summary
Transdisciplinary research has become a common means of addressing the most pressing societal problems. The extreme amounts of information readily available to the scientific community present a valuable and perpetually renewing resource. One can look at the symptoms, the cause of the symptoms, genetic differences between healthy and afflicted individuals, genetic differences between individuals with the same disease but slightly different symptoms, methods for treating the symptoms, methods for controlling or correcting the disease, and methods for screening for the disease This list includes, but is not limited to, disciplines such as genetics, bioinformatics, biochemistry, pharmacology, and medicine, and it is the combination of all these disciplines that facilitates the development of effective preventive and therapeutic approaches. Mixtures of computational and experimental studies have given insight into characteristics of PPARs, PPAR-gamma (PPARγ) and its modulators, as well as the role of these proteins in treating type 2 diabetes (T2D), gastrointestinal diseases, and genetic disorders associated with glucose homeostasis and lipid uptake
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