Computational model for membrane transporters. Potential implications for cancer.

M. F. CARUSELA; J. MIGUEL RUBI

Frontiers in Cell and Developmental Biology

Frontiers Media S.A.

Año: 2021

2296-634X

To explain the increased transport of nutrients and metabolites and to control themovement of drug molecules through the transporters to the cancer cells, it isimportant to understand the exact mechanism of their structure and activity, as wellas their biological and physical characteristics. We propose a computational modelthat reproduces the functionality of membrane transporters by quantifying the flowof substrates through the cell membrane. The model identifies the force induced byconformational changes of the transporter due to hydrolysis of ATP, in ABC transporters,or by an electrochemical gradient of ions, in secondary transporters. The transport rateis computed by averaging the velocity generated by the forcealong the paths followedby the substrates. The results obtained are in accordance with the experiments. Themodel provides an overall framework for analyzing the membrane transport proteins thatregulate the flows of ions, nutrients and other molecules across the cell membranes, andQ13their activities.