Ligand Docking Methods to Recognize Allosteric Inhibitors for G-Protein-Coupled Receptors.
Bioinform Biol Insights
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Harini, K., Jayashree, S., Tiwari, V., Vishwanath, S., & Sowdhamini, R. (2021). Ligand Docking Methods to Recognize Allosteric Inhibitors for G-Protein-Coupled Receptors.. Bioinform Biol Insights, 15 https://doi.org/10.1177/11779322211037769
G-protein-coupled receptors (GPCRs) are membrane proteins which play an important role in many cellular processes and are excellent drug targets. Despite the existence of several US Food and Drug Administration (FDA)-approved GPCR-targeting drugs, there is a continuing challenge of side effects owing to the nonspecific nature of drug binding. We have investigated the diversity of the ligand binding site for this class of proteins against their cognate ligands using computational docking, even if their structures are known already in the ligand-complexed form. The cognate ligand of some of these receptors dock at allosteric binding site with better score than the binding at the conservative site. Interestingly, amino acid residues at such allosteric binding site are not conserved across GPCR subfamilies. Such a computational approach can assist in the prediction of specific allosteric binders for GPCRs.
Autodock, G-protein-coupled Receptors, Allosteric Ligands, Cognate Ligands, Tanimoto Co-Efficient
External DOI: https://doi.org/10.1177/11779322211037769
This record's URL: https://www.repository.cam.ac.uk/handle/1810/332223
Attribution-NonCommercial 4.0 International
Licence URL: https://creativecommons.org/licenses/by-nc/4.0/