{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["21(23)"],"submitter":["Maruca A"],"pubmed_abstract":["Food-drug interaction is an infrequently considered aspect in clinical practice. Usually, drugs are taken together with meals and what follows may adversely affect pharmacokinetic and pharmacodynamic properties, and hence, the therapeutic effects. In this study, a computational protocol was proposed to explain the different assimilations of two µ-receptors agonists, eluxadoline and loperamide, with a peculiar pharmacokinetic profile. Compared to loperamide, eluxadoline is absorbed less after the intake of a fatty meal, and the LogP values do not explain this event. Firstly, keeping in mind the different pH in the intestinal tract, the protonation states of both compounds were calculated. Then, all structures were subjected to a conformational search by using MonteCarlo and Molecular Dynami"],"journal":["International journal of molecular sciences"],"pagination":["E9127"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC7731208"],"repository":["biostudies-literature"],"pubmed_title":["In Silico Food-Drug Interaction: A Case Study of Eluxadoline and Fatty Meal."],"pmcid":["PMC7731208"],"pubmed_authors":["Alcaro S","Keszthelyi D","Corsetti M","Maruca A","Lupia A","Rocca R"],"additional_accession":[]},"is_claimable":false,"name":"In Silico Food-Drug Interaction: A Case Study of Eluxadoline and Fatty Meal.","description":"Food-drug interaction is an infrequently considered aspect in clinical practice. Usually, drugs are taken together with meals and what follows may adversely affect pharmacokinetic and pharmacodynamic properties, and hence, the therapeutic effects. In this study, a computational protocol was proposed to explain the different assimilations of two µ-receptors agonists, eluxadoline and loperamide, with a peculiar pharmacokinetic profile. Compared to loperamide, eluxadoline is absorbed less after the intake of a fatty meal, and the LogP values do not explain this event. Firstly, keeping in mind the different pH in the intestinal tract, the protonation states of both compounds were calculated. Then, all structures were subjected to a conformational search by using MonteCarlo and Molecular Dynami","dates":{"release":"2020-01-01T00:00:00Z","publication":"2020 Nov","modification":"2025-04-26T14:52:48.679Z","creation":"2021-02-20T10:04:42Z"},"accession":"S-EPMC7731208","cross_references":{"pubmed":["33266221"],"doi":["10.3390/ijms21239127"]}}