In-silico screening of inhibitors for tyrosine-kinases using MD simulations and free energy calculations

Tyrosine kinases are enzymes that phosphorylate tyrosine residues of
various substrates. These enzymes are often overexpressed in cancer
cells. Inhibition of tyrosine kinases is an alternative way to prevent
cancerous cell growth. One of the most pathologically important kinases
is Bruton’s tyrosine kinases or BTK enzymes. Inhibition of the BTK enzyme
can lead to an alternative pathway to treat Alzheimer’s as well as other
neurodegenerative diseases. Inhibition of BTK enzyme can also provide
the necessary cure for autoimmune diseases, such as Lupus. To search
for inhibitors against the BTK enzyme, we will design a computational
workflow to search available FDA-approved and other drug databases
and use high-throughput screening using molecular docking to identify
potential candidates.