Exploring Indole Channeling in Tryptophan Synthase Using Steered Molecular Dynamics Simulation

Due to the absence of tryptophan synthase (TrpS) in human, this enzyme has become a popular drug target for infectious diseases such as tuberculosis and trachoma. In this work, the channeling of indole between the two subunits of TrpS was examined using steered molecular dynamics simulation. Through the simulations conducted, interactions between indole and residues lining the channel were scrutinized to provide insights that may be informative for the development of drugs that could potentially inhibit the enzyme.