Week 6 – More Computational Modeling

Welcome back to my blog! Unfortunately, my cells died this week most likely due to contamination which is very sad. In tissue culture, I have learned to be extra cautious in terms of sanitizing every surface when I work with cells, but I will be getting a new batch of CHO cells in a couple days.

Meanwhile, I did more computational modeling and was dock four more analogs: dexamethasone valerate (ver. 1 and 2) and dexamethasone propionate (ver. 1 and 2). Here are the binding affinties:

Dexamethasone valerate (1): -5.7 kcal/mol

Dexamethasone valerate (2): -4.7 kcal/mol

Dexamethasone propionate (1): -6.3 kcal/mol

Dexamethasone propionate (2): -5.8 kcal/mol

The more negative the value, the strong the binding affinity of the dexamethasone analog to the glucocorticoid receptor. In this case, dex. propionate (1) performed the best with the most negative value of -6.3 kcal/mol.