Understanding the adsorption of 5-Fluorouracil and 6-Mercaptopurine anticancer drugs on B/N/BN-Doped graphene

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2025-01-11 DOI:10.1016/j.cplett.2025.141877

Sayani Bhowmick , Raina Das , Pubalee Sarmah , Bapan Saha

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Abstract

Density functional theory (DFT) calculations are performed to understand the adsorption of 5-fluorouracil (FU) and 6-mercaptopurine (MP) anticancer drugs on pristine and B, N and BN doped graphene. The interaction between drug molecules and pristine/doped graphene is found to be stable with gas phase adsorption energy within the range 12.99–21.86 kcalmol⁻¹. Presence of dopant facilitates the adsorption of drug molecules irrespective of their nature. Solvent dielectric exerts remarkable impact on the adsorption energy. Adsorption of FU and MP on pristine/doped graphene is thermodynamically favourable and occurs via physisorption. The adsorption process is stabilized by simultaneous involvement of π-π, N − H-π and C − H-π interactions. QTAIM and NCI analyses have suggested the presence of van der Waal’s forces between pristine/doped graphene and drug molecules. Analysis of quantum molecular descriptor and pH effect revealed the suitability of pristine and most of the B and/or N-doped graphene to carry and release the chosen drug molecules.

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.