Molecular role of cholesterol in the chemoresistance cancer cells

ARRAR, MEHRNOOSH; EJTEHADI, MOHAMMAD REZA; HOSSEINI, NAJLA; MAHMOUDI, MORTEZA

Conferencia; 10th National Conference on Statistical Physics; 2018

Physics Society of Iran

A large part of the challenge in treating cancer is the development of chemoresistance in cancer cells. Because metabolic changes are an important hallmark of cancer, and cholesterol in the lipid bilayer can have differential roles in fluidity and uptake of drug molecules, here we evaluate the effect of increased cholesterol concentration on the diffusion of cancer drug paxitaxil through a lipid bilayer. To calculate this free energy profile we use steered molecular dynamics along with the Jarzynski equality, specifically with the parametric maximum-likelihood free energy estimator to ensure unbiased free energy calculations.