{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,1]],"date-time":"2026-04-01T06:25:03Z","timestamp":1775024703903,"version":"3.50.1"},"reference-count":36,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2022,12,1]],"date-time":"2022-12-01T00:00:00Z","timestamp":1669852800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2022,12,1]],"date-time":"2022-12-01T00:00:00Z","timestamp":1669852800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2022,12,1]],"date-time":"2022-12-01T00:00:00Z","timestamp":1669852800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2022,12,1]],"date-time":"2022-12-01T00:00:00Z","timestamp":1669852800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2022,12,1]],"date-time":"2022-12-01T00:00:00Z","timestamp":1669852800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2022,12,1]],"date-time":"2022-12-01T00:00:00Z","timestamp":1669852800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2022,12,1]],"date-time":"2022-12-01T00:00:00Z","timestamp":1669852800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/501100013313","name":"Overseas Expertise Introduction Project for Discipline Innovation","doi-asserted-by":"publisher","award":["D20029"],"award-info":[{"award-number":["D20029"]}],"id":[{"id":"10.13039\/501100013313","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Computational Biology and Chemistry"],"published-print":{"date-parts":[[2022,12]]},"DOI":"10.1016\/j.compbiolchem.2022.107786","type":"journal-article","created":{"date-parts":[[2022,11,8]],"date-time":"2022-11-08T11:57:57Z","timestamp":1667908677000},"page":"107786","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":7,"special_numbering":"C","title":["Selectivity mechanism of GRK2\/5 inhibition through in silico investigation"],"prefix":"10.1016","volume":"101","author":[{"given":"Yiheng","family":"Wu","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Shizun","family":"Wang","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Hanxun","family":"Wang","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Baichun","family":"Hu","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jian","family":"Wang","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"78","reference":[{"issue":"6","key":"10.1016\/j.compbiolchem.2022.107786_bib1","doi-asserted-by":"crossref","first-page":"707","DOI":"10.1124\/mol.117.110130","article-title":"Structural determinants influencing the potency and selectivity of indazole-paroxetine hybrid g protein\u2013coupled receptor kinase 2 inhibitors","volume":"92","author":"Bouley","year":"2017","journal-title":"Mol. Pharmacol."},{"key":"10.1016\/j.compbiolchem.2022.107786_bib2","doi-asserted-by":"crossref","unstructured":"Bowers, K.J.; Chow, D.E.; Xu, H.; Dror, R.O.; Eastwood, M.P.; Gregersen, B.A.; Klepeis, J.L.; Kolossvary, I.; Moraes, M.A.; Sacerdoti, F.D.; Salmon, J.K.; Shan, Y.; Shaw, D.E. In Scalable Algorithms for Molecular Dynamics Simulations on Commodity Clusters, SC '06: Proceedings of the 2006 ACM\/IEEE Conference on Supercomputing, 11\u201317 Nov. 2006; 2006; pp 43\u201343.","DOI":"10.1109\/SC.2006.54"},{"issue":"7","key":"10.1016\/j.compbiolchem.2022.107786_bib3","doi-asserted-by":"crossref","first-page":"3088","DOI":"10.1091\/mbc.e04-10-0877","article-title":"G protein-coupled receptor kinase 2\u2013mediated phosphorylation of ezrin is required for G protein-coupled receptor\u2013dependent reorganization of the actin cytoskeleton","volume":"16","author":"Cant","year":"2005","journal-title":"Mol. Biol. Cell"},{"issue":"24","key":"10.1016\/j.compbiolchem.2022.107786_bib4","doi-asserted-by":"crossref","first-page":"6711","DOI":"10.1016\/j.bmcl.2013.10.036","article-title":"Design and synthesis of novel 3-(benzo[d]oxazol-2-yl)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridin-2-amine derivatives as selective G-protein-coupled receptor kinase-2 and -5 inhibitors","volume":"23","author":"Cho","year":"2013","journal-title":"Bioorg. Med. Chem. Lett."},{"issue":"23","key":"10.1016\/j.compbiolchem.2022.107786_bib5","doi-asserted-by":"crossref","first-page":"12788","DOI":"10.1021\/acs.chemrev.0c00534","article-title":"Thermodynamics and kinetics of drug-target binding by molecular simulation","volume":"120","author":"Decherchi","year":"2020","journal-title":"Chem. Rev."},{"key":"10.1016\/j.compbiolchem.2022.107786_bib6","doi-asserted-by":"crossref","first-page":"93","DOI":"10.1016\/j.sbi.2019.02.013","article-title":"Current status of multiscale simulations on GPCRs","volume":"55","author":"Durdagi","year":"2019","journal-title":"Curr. Opin. Struct. Biol."},{"key":"10.1016\/j.compbiolchem.2022.107786_bib7","first-page":"5","article-title":"Free energy, enthalpy and entropy from implicit solvent end-point simulations","author":"Fogolari","year":"2018","journal-title":"Front. Mol. Biosci."},{"issue":"21","key":"10.1016\/j.compbiolchem.2022.107786_bib8","doi-asserted-by":"crossref","first-page":"6177","DOI":"10.1021\/jm051256o","article-title":"Extra precision glide: docking and scoring incorporating a model of hydrophobic enclosure for protein\u2212ligand complexes","volume":"49","author":"Friesner","year":"2006","journal-title":"J. Med. Chem."},{"issue":"1","key":"10.1016\/j.compbiolchem.2022.107786_bib9","doi-asserted-by":"crossref","first-page":"40","DOI":"10.1016\/j.pharmthera.2011.08.001","article-title":"G protein-coupled receptor kinases: more than just kinases and not only for GPCRs","volume":"133","author":"Gurevich","year":"2012","journal-title":"Pharm. Ther."},{"key":"10.1016\/j.compbiolchem.2022.107786_bib10","first-page":"10","article-title":"GPCR signaling regulation: the role of GRKs and arrestins","author":"Gurevich","year":"2019","journal-title":"Front. Pharmacol."},{"issue":"1","key":"10.1016\/j.compbiolchem.2022.107786_bib11","doi-asserted-by":"crossref","first-page":"281","DOI":"10.1021\/acs.jctc.5b00864","article-title":"OPLS3: a force field providing broad coverage of drug-like small molecules and proteins","volume":"12","author":"Harder","year":"2016","journal-title":"J. Chem. Theory Comput."},{"key":"10.1016\/j.compbiolchem.2022.107786_bib12","doi-asserted-by":"crossref","first-page":"25","DOI":"10.1016\/j.ceb.2013.10.009","article-title":"Structural insights into G protein-coupled receptor kinase function","volume":"27","author":"Homan","year":"2014","journal-title":"Curr. Opin. Cell Biol."},{"issue":"31","key":"10.1016\/j.compbiolchem.2022.107786_bib13","doi-asserted-by":"crossref","first-page":"28241","DOI":"10.1074\/jbc.M505117200","article-title":"Phosphorylation of GRK1 and GRK7 by cAMP-dependent protein kinase attenuates their enzymatic activities","volume":"280","author":"Horner","year":"2005","journal-title":"J. Biol. Chem."},{"issue":"3","key":"10.1016\/j.compbiolchem.2022.107786_bib14","doi-asserted-by":"crossref","first-page":"597","DOI":"10.1016\/S0022-2836(02)00470-9","article-title":"On the role of the crystal environment in determining protein side-chain conformations","volume":"320","author":"Jacobson","year":"2002","journal-title":"J. Mol. Biol."},{"issue":"2","key":"10.1016\/j.compbiolchem.2022.107786_bib15","doi-asserted-by":"crossref","first-page":"351","DOI":"10.1002\/prot.10613","article-title":"A hierarchical approach to all-atom protein loop prediction","volume":"55","author":"Jacobson","year":"2004","journal-title":"Proteins Struct. Funct. Bioinform."},{"issue":"1","key":"10.1016\/j.compbiolchem.2022.107786_bib16","doi-asserted-by":"crossref","first-page":"25","DOI":"10.1091\/mbc.e05-05-0399","article-title":"G protein-coupled receptor kinase 2 negatively regulates chemokine signaling at a level downstream from G protein subunits","volume":"17","author":"Jim\u00e9nez-Sainz","year":"2006","journal-title":"Mol. Biol. Cell"},{"key":"10.1016\/j.compbiolchem.2022.107786_bib17","doi-asserted-by":"crossref","unstructured":"Komolov, K.E.; Benovic, J.L., G protein-coupled receptor kinases: Past, present and future. Cell Signal 2018, 41, 17\u201324.","DOI":"10.1016\/j.cellsig.2017.07.004"},{"issue":"34","key":"10.1016\/j.compbiolchem.2022.107786_bib18","doi-asserted-by":"crossref","first-page":"20629","DOI":"10.1074\/jbc.M115.647297","article-title":"Atomic structure of GRK5 reveals distinct structural features novel for G protein-coupled receptor kinases","volume":"290","author":"Komolov","year":"2015","journal-title":"J. Biol. Chem."},{"issue":"9","key":"10.1016\/j.compbiolchem.2022.107786_bib19","doi-asserted-by":"crossref","first-page":"952","DOI":"10.1038\/nm1289","article-title":"A crucial role for GRK2 in regulation of endothelial cell nitric oxide synthase function in portal hypertension","volume":"11","author":"Liu","year":"2005","journal-title":"Nat. Med."},{"issue":"6966","key":"10.1016\/j.compbiolchem.2022.107786_bib20","doi-asserted-by":"crossref","first-page":"574","DOI":"10.1038\/nature02158","article-title":"Protein kinase C switches the Raf kinase inhibitor from Raf-1 to GRK-2","volume":"426","author":"Lorenz","year":"2003","journal-title":"Nature"},{"issue":"3","key":"10.1016\/j.compbiolchem.2022.107786_bib21","doi-asserted-by":"crossref","first-page":"221","DOI":"10.1007\/s10822-013-9644-8","article-title":"Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments","volume":"27","author":"Madhavi Sastry","year":"2013","journal-title":"J. Comput. -Aided Mol. Des."},{"issue":"1","key":"10.1016\/j.compbiolchem.2022.107786_bib22","doi-asserted-by":"crossref","first-page":"46","DOI":"10.1016\/j.cardiores.2005.09.011","article-title":"Mechanisms of regulation of G protein-coupled receptor kinases (GRKs) and cardiovascular disease","volume":"69","author":"Penela","year":"2006","journal-title":"Cardiovasc. Res."},{"issue":"14","key":"10.1016\/j.compbiolchem.2022.107786_bib23","doi-asserted-by":"crossref","first-page":"3718","DOI":"10.1080\/07391102.2017.1397058","article-title":"Structural insights into the binding mode of flavonols with the active site of matrix metalloproteinase-9 through molecular docking and molecular dynamic simulations studies","volume":"36","author":"Pradiba","year":"2018","journal-title":"J. Biomol. Struct. Dyn."},{"key":"10.1016\/j.compbiolchem.2022.107786_bib24","doi-asserted-by":"crossref","first-page":"511","DOI":"10.1146\/annurev.physiol.69.022405.154731","article-title":"Physiological roles of G protein-coupled receptor kinases and arrestins","volume":"69","author":"Premont","year":"2007","journal-title":"Annu. Rev. Physiol."},{"issue":"4","key":"10.1016\/j.compbiolchem.2022.107786_bib25","doi-asserted-by":"crossref","first-page":"913","DOI":"10.1016\/j.bbamem.2006.09.019","article-title":"The G protein-coupled receptor kinase (GRK) interactome: Role of GRKs in GPCR regulation and signaling","volume":"1768","author":"Ribas","year":"2007","journal-title":"Biochim. Et Biophys. Acta (BBA) - Biomembr."},{"issue":"12","key":"10.1016\/j.compbiolchem.2022.107786_bib26","doi-asserted-by":"crossref","first-page":"1628","DOI":"10.1021\/acsmedchemlett.9b00365","article-title":"Structure-based design of selective, covalent G protein-coupled receptor kinase 5 inhibitors","volume":"10","author":"Rowlands","year":"2019","journal-title":"ACS Med. Chem. Lett."},{"issue":"15","key":"10.1016\/j.compbiolchem.2022.107786_bib27","doi-asserted-by":"crossref","first-page":"2569","DOI":"10.1096\/fj.00-0072com","article-title":"The G-protein-coupled receptor kinase GRK4 mediates homologous desensitization of metabotropic glutamate receptor 1","volume":"14","author":"Sallese","year":"2000","journal-title":"FASEB J."},{"issue":"19","key":"10.1016\/j.compbiolchem.2022.107786_bib28","doi-asserted-by":"crossref","first-page":"12133","DOI":"10.1021\/acs.chemrev.7b00013","article-title":"Ligand-targeted drug delivery","volume":"117","author":"Srinivasarao","year":"2017","journal-title":"Chem. Rev."},{"key":"10.1016\/j.compbiolchem.2022.107786_bib29","doi-asserted-by":"crossref","first-page":"56","DOI":"10.1016\/j.coemr.2020.09.002","article-title":"Targeting G protein-coupled receptor kinases (GRKs) to G protein-coupled receptors","volume":"16","author":"Sulon","year":"2021","journal-title":"Curr. Opin. Endocr. Metab. Res"},{"key":"10.1016\/j.compbiolchem.2022.107786_bib30","doi-asserted-by":"crossref","first-page":"56","DOI":"10.1016\/j.coemr.2020.09.002","article-title":"Targeting G protein\u2013coupled receptor kinases to G protein\u2013coupled receptors","volume":"16","author":"Sulon","year":"2021","journal-title":"Curr. Opin. Endocr. Metab. Res."},{"issue":"9","key":"10.1016\/j.compbiolchem.2022.107786_bib31","doi-asserted-by":"crossref","first-page":"3864","DOI":"10.1039\/C8NR07014H","article-title":"Probing a dipeptide-based supramolecular assembly as an efficient camptothecin delivering carrier for cancer therapy: computational simulations and experimental validations","volume":"11","author":"Sun","year":"2019","journal-title":"Nanoscale"},{"issue":"11","key":"10.1016\/j.compbiolchem.2022.107786_bib32","doi-asserted-by":"crossref","first-page":"1830","DOI":"10.1021\/cb3003013","article-title":"Paroxetine is a direct inhibitor of g protein-coupled receptor kinase 2 and increases myocardial contractility","volume":"7","author":"Thal","year":"2012","journal-title":"ACS Chem. Biol."},{"issue":"1","key":"10.1016\/j.compbiolchem.2022.107786_bib33","doi-asserted-by":"crossref","first-page":"29","DOI":"10.1021\/acschemneuro.7b00185","article-title":"Drug-target kinetics in drug discovery","volume":"9","author":"Tonge","year":"2018","journal-title":"ACS Chem. Neurosci."},{"issue":"22","key":"10.1016\/j.compbiolchem.2022.107786_bib34","doi-asserted-by":"crossref","first-page":"1866","DOI":"10.1002\/cmdc.201700478","article-title":"Computational macrocyclization: from de\u2005novo macrocycle generation to binding affinity estimation","volume":"12","author":"Wagner","year":"2017","journal-title":"ChemMedChem"},{"key":"10.1016\/j.compbiolchem.2022.107786_bib35","doi-asserted-by":"crossref","DOI":"10.1016\/j.ejmech.2020.112235","article-title":"Carvedilol serves as a novel CYP1B1 inhibitor, a systematic drug repurposing approach through structure-based virtual screening and experimental verification","volume":"193","author":"Wang","year":"2020","journal-title":"Eur. J. Med. Chem."},{"key":"10.1016\/j.compbiolchem.2022.107786_bib36","unstructured":"Watson, S.P.; Arkinstall, S. In The G-Protein Linked Receptor Facts Book, 1994."}],"container-title":["Computational Biology and Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1476927122001669?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1476927122001669?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2025,10,26]],"date-time":"2025-10-26T13:22:40Z","timestamp":1761484960000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1476927122001669"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,12]]},"references-count":36,"alternative-id":["S1476927122001669"],"URL":"https:\/\/doi.org\/10.1016\/j.compbiolchem.2022.107786","relation":{},"ISSN":["1476-9271"],"issn-type":[{"value":"1476-9271","type":"print"}],"subject":[],"published":{"date-parts":[[2022,12]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Selectivity mechanism of GRK2\/5 inhibition through in silico investigation","name":"articletitle","label":"Article Title"},{"value":"Computational Biology and Chemistry","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.compbiolchem.2022.107786","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2022 Elsevier Ltd. All rights reserved.","name":"copyright","label":"Copyright"}],"article-number":"107786"}}