<i>In silico</i> modelling, identification of crucial molecular fingerprints, and prediction of new possible substrates of human organic cationic transporters 1 and 2
Anurag T. K. Baidya, Kalyan Ghosh, Sk. Abdul Amin, Nilanjan Adhikari, Jayabalan Nirmal, Tarun Jha, Shovanlal Gayen
Abstract
The cation membrane transporters are crucial to regulate movement of foreign molecules within the body. The present study found out structural fingerprints within molecules to be recognized as substrate/non-substrate against these transporters.
Topics & Concepts
ChemistryIn silicoTransporterIdentification (biology)Cationic polymerizationSubstrate (aquarium)Computational biologySubstrate specificityMoleculeOrganic moleculesBiophysicsBiochemistryEnzymeGeneOrganic chemistryOceanographyGeologyBotanyBiologyDrug Transport and Resistance MechanismsComputational Drug Discovery MethodsChemical Synthesis and Analysis