{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["13"],"submitter":["Yang K"],"pubmed_abstract":["Gastrin plays important role in stimulating the initiation and development of many gastrointestinal diseases through interacting with the cholecystokinin 2 receptor (CCK2R). The smallest bioactive unit of gastrin activating CCK2R is the C-terminal tetrapeptide capped with an indispensable amide end. Understanding the mechanism of this smallest bioactive unit interacting with CCK2R on a molecular basis could provide significant insights for designing CCK2R antagonists, which can be used to treat gastrin-related diseases. To this end, we performed extensive Gaussian accelerated molecular dynamics simulations to investigate the interaction between gastrin C-terminal pentapeptide capped with/without amide end and CCK2R. The amide cap influences the binding modes of the pentapeptide with CCK2R "],"journal":["Frontiers in pharmacology"],"pagination":["1054575"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9899899"],"repository":["biostudies-literature"],"pubmed_title":["Elucidating the molecular determinants in the process of gastrin C-terminal pentapeptide amide end activating cholecystokinin 2 receptor by Gaussian accelerated molecular dynamics simulations."],"pmcid":["PMC9899899"],"pubmed_authors":["Jin H","Yang K","Wang GC","Gao X","Zhang GQ"],"additional_accession":[]},"is_claimable":false,"name":"Elucidating the molecular determinants in the process of gastrin C-terminal pentapeptide amide end activating cholecystokinin 2 receptor by Gaussian accelerated molecular dynamics simulations.","description":"Gastrin plays important role in stimulating the initiation and development of many gastrointestinal diseases through interacting with the cholecystokinin 2 receptor (CCK2R). The smallest bioactive unit of gastrin activating CCK2R is the C-terminal tetrapeptide capped with an indispensable amide end. Understanding the mechanism of this smallest bioactive unit interacting with CCK2R on a molecular basis could provide significant insights for designing CCK2R antagonists, which can be used to treat gastrin-related diseases. To this end, we performed extensive Gaussian accelerated molecular dynamics simulations to investigate the interaction between gastrin C-terminal pentapeptide capped with/without amide end and CCK2R. The amide cap influences the binding modes of the pentapeptide with CCK2R ","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022","modification":"2026-05-29T03:35:37.506Z","creation":"2024-11-19T23:22:09.524Z"},"accession":"S-EPMC9899899","cross_references":{"pubmed":["36756145"],"doi":["10.3389/fphar.2022.1054575"]}}