In silico strategies for modeling membrane transporter function.
Transporter proteins facilitate the transfer of solutes across the cell membrane and have an intricate role in drug absorption, distribution and excretion. Because of their substrate promiscuity, several transporters represent viable pharmacological targets for enhancing drug absorption, preventing drug toxicity or facilitating localized tissue delivery. However, the slow emergence of high-resolution structures for these proteins has hampered the intelligent design of transporter substrates. Nonetheless, currently available functional, as well as structural, data provide an attractive scaffold for generating fusion models that merge substrate-based SARs and protein-based homology structures. The resultant models offer features that extend single modality paradigms in predictive function.
Chang
Cheng
C
Biophysics Program, Ohio State University, Columbus, Ohio, USA.
Ray
Abhijit
A
Swaan
Peter
P
D003198:Computer Simulation; D015195:Drug Design; D006801:Humans; D008024:Ligands; D026901:Membrane Transport Proteins / Q000737:chemistry / Q000378:metabolism*; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship
D008024:Ligands; D026901:Membrane Transport Proteins