The Effect of Janus-Kinase Inhibitors on the Neutralization of Eczema
Session Number
Project ID: CHEM 03
Advisor(s)
Dr. John Thurmond; Illinois Mathematics and Science Academy
Discipline
Chemistry
Start Date
19-4-2023 10:20 AM
End Date
19-4-2023 10:35 AM
Abstract
A common underlying factor in many cases of eczema, atopic dermatitis, is a weakened skin barrier via damaged barrier proteins such as filaggrin which causes a greater risk for infection. While treatments including Tofacitinib have already been developed, many of them are topical steroids that do not provide permanent recovery and can trigger side effects such as skin thinning. This study focused on the TYK2 and JAK3 Kinase domains alongside the drug Delgocitinib. SeeSAR is used to begin the analysis of these molecules from novel structures provided by Protein Database to understand a potentially optimized treatment. ADMETlab was used to research these new structures and to look at the interactions within absorption, carcinogenicity, toxicity regarding herG blockers, AMES toxicity, and respiratory toxicity. The improved molecules made from these programs displayed stronger binding affinity and were potentially more effective and safer.
The Effect of Janus-Kinase Inhibitors on the Neutralization of Eczema
A common underlying factor in many cases of eczema, atopic dermatitis, is a weakened skin barrier via damaged barrier proteins such as filaggrin which causes a greater risk for infection. While treatments including Tofacitinib have already been developed, many of them are topical steroids that do not provide permanent recovery and can trigger side effects such as skin thinning. This study focused on the TYK2 and JAK3 Kinase domains alongside the drug Delgocitinib. SeeSAR is used to begin the analysis of these molecules from novel structures provided by Protein Database to understand a potentially optimized treatment. ADMETlab was used to research these new structures and to look at the interactions within absorption, carcinogenicity, toxicity regarding herG blockers, AMES toxicity, and respiratory toxicity. The improved molecules made from these programs displayed stronger binding affinity and were potentially more effective and safer.