{"title":"Investigating the possible NU1025 drug delivery with graphene and boron nitride nanosheets using DFT and molecular docking computations","authors":"Fahime Alikhoshi , Ali Arab , Mahdi Sadeghi","doi":"10.1016/j.chemphys.2025.112713","DOIUrl":null,"url":null,"abstract":"<div><div>We have theoretically investigated the interaction between NU1025 PARP inhibitor with the graphene and boron nitride nanosheets in both gas and water phases. The highest calculated adsorption energy of −53.34 kJ/mol reveals that the NU1025 drug physically adsorbs on the nanosheets. The observed small values of recovery times exhibit that the drug simply removes from the nanosheets. The weak electrostatic interaction between the drug and nanosheets is confirmed using the theory of atoms in molecule studies. The molecular docking study in the NU1025-PARP-1 complex shows three hydrogen bonds which are mainly responsible for PARP-1 inhibition activity.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"595 ","pages":"Article 112713"},"PeriodicalIF":2.4000,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0301010425001144","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/3/22 0:00:00","PubModel":"Epub","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
We have theoretically investigated the interaction between NU1025 PARP inhibitor with the graphene and boron nitride nanosheets in both gas and water phases. The highest calculated adsorption energy of −53.34 kJ/mol reveals that the NU1025 drug physically adsorbs on the nanosheets. The observed small values of recovery times exhibit that the drug simply removes from the nanosheets. The weak electrostatic interaction between the drug and nanosheets is confirmed using the theory of atoms in molecule studies. The molecular docking study in the NU1025-PARP-1 complex shows three hydrogen bonds which are mainly responsible for PARP-1 inhibition activity.
期刊介绍：
Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.
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