1 research outputs found
Analysis of P‑Glycoprotein Transport Cycle Reveals a New Way to Identify Efflux Inhibitors
P-glycoprotein (P-gp) is found to be of considerable
interest for
the design of drugs capable of treating chemoresistant tumors. This
transporter is an interesting target for which an efficient approach
has not yet been developed in terms of computer simulation. In this
work, we use a combination of docking, molecular dynamics, and metadynamics
to fully explore the states that occur during the capture of a ligand
and subsequent efflux by P-gp. The proposed approach allowed us to
substantiate a number of experimentally established facts, as well
as to develop a new criterion for identifying potential P-gp inhibitors