{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["14(11)"],"submitter":["Sokol MB"],"pubmed_abstract":["Currently, molecular dynamics simulation is being widely applied to predict drug-polymer interaction, and to optimize drug delivery systems. Our study describes a combination of in silico and in vitro approaches aimed at improvement in polymer-based nanoparticle design for cancer treatment. We applied the PASS service to predict the biological activity of novel carboplatin derivatives. Subsequent molecular dynamics simulations revealed the dependence between the drug-polymer binding energy along with encapsulation efficacy, drug release profile, and the derivatives' chemical structure. We applied ICP-MS analysis, the MTT test, and hemolytic activity assay to evaluate drug loading, antitumor activity, and hemocompatibility of the formulated nanoparticles. The drug encapsulation efficacy var"],"journal":["Pharmaceutics"],"pagination":["2333"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9698263"],"repository":["biostudies-literature"],"pubmed_title":["Structural Optimization of Platinum Drugs to Improve the Drug-Loading and Antitumor Efficacy of PLGA Nanoparticles."],"pmcid":["PMC9698263"],"pubmed_authors":["Sokol MB","Chirkina MV","Mollaeva MR","Podrugina TA","Yabbarov NG","Hathout RM","Pavlova AS","Temnov VV","Metwally AA","Nikolskaya ED"],"additional_accession":[]},"is_claimable":false,"name":"Structural Optimization of Platinum Drugs to Improve the Drug-Loading and Antitumor Efficacy of PLGA Nanoparticles.","description":"Currently, molecular dynamics simulation is being widely applied to predict drug-polymer interaction, and to optimize drug delivery systems. Our study describes a combination of in silico and in vitro approaches aimed at improvement in polymer-based nanoparticle design for cancer treatment. We applied the PASS service to predict the biological activity of novel carboplatin derivatives. Subsequent molecular dynamics simulations revealed the dependence between the drug-polymer binding energy along with encapsulation efficacy, drug release profile, and the derivatives' chemical structure. We applied ICP-MS analysis, the MTT test, and hemolytic activity assay to evaluate drug loading, antitumor activity, and hemocompatibility of the formulated nanoparticles. The drug encapsulation efficacy var","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 Oct","modification":"2025-04-22T09:54:39.787Z","creation":"2025-04-05T23:15:29.559Z"},"accession":"S-EPMC9698263","cross_references":{"pubmed":["36365151"],"doi":["10.3390/pharmaceutics14112333"]}}