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Ligand Docking Methods to Recognize Allosteric Inhibitors for G-Protein-Coupled Receptors
| Content Provider | SAGE Publishing |
|---|---|
| Author | Harini, K. Jayashree, S. Tiwari, Vikas Vishwanath, Sneha Sowdhamini, Ramanathan |
| Copyright Year | 2021 |
| Abstract | 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. |
| Related Links | https://journals.sagepub.com/doi/pdf/10.1177/11779322211037769?download=true |
| ISSN | 11779322 |
| Volume Number | 15 |
| Journal | Bioinformatics and Biology Insights (BBI) |
| e-ISSN | 11779322 |
| DOI | 10.1177/11779322211037769 |
| Language | English |
| Publisher | Sage Publications UK |
| Publisher Date | 2021-10-28 |
| Publisher Place | London |
| Access Restriction | Open |
| Rights Holder | © The Author(s) 2021 |
| Subject Keyword | AutoDock Tanimoto co-efficient cognate ligands G-protein-coupled receptors allosteric ligands |
| Content Type | Text |
| Resource Type | Article |
| Subject | Applied Mathematics Molecular Biology Biochemistry Computer Science Applications Computational Mathematics |
