September 30, 2025

Density Functional Theory Study of Encapsulation of an Anticancer Drug Molecule Fluorouracil (5‐FU) on M‐MOF‐74 (M = Cu and Zn) for Targeted Drug Delivery

RKRavi KarkiTribhuvan University DADipak AdhikariTribhuvan University KAKapil AdhikariPokhara University

Key Points

The encapsulation of fluorouracil in MOFs showed strong binding energies, notably 41.35 and 42.51 kcal mol−1 for Cu and Zn, respectively.
Density functional theory and cluster calculations were employed to analyze the interactions between fluorouracil and MOFs.
Strong binding and charge transfer characteristics indicate metal-organic frameworks as promising nanocarriers for targeted drug delivery.
Cu-MOF-74 demonstrates superior efficacy in releasing fluorouracil at targeted cancer sites, potentially enhancing treatment outcomes.

Abstract

Metal–organic frameworks (MOFs) are promising candidates for drug delivery due to their high loading capacity, large surface area, stability, biodegradability, and biocompatibility. The anticancer drug fluorouracil (5‐FU) is effective but faces challenges in encapsulation and delivery. Density functional theory has been used to study the M‐MOF‐74 (M = Cu and Zn) as nanocarriers for 5‐FU. Cluster calculations (Gaussian09, WB97XD/3‐21 G*) and structure optimization (Quantum ESPRESSO, generalized gradient approximation, Perdew–Burke–Ernzerhof‐D2) reveal strong binding energies of 5‐FU on Cu and Zn‐MOFs to be 41.35 and 42.51 kcal mol −1 , respectively. Changes in the highest occupied molecular orbital–lowest unoccupied molecular orbital gaps, electrostatic potential surfaces, and charge transfer from natural bond orbital analysis indicate that both the MOFs can encapsulate 5‐FU as nanodrug carriers, suggesting potential candidates for targeted cancer therapy. Cu‐MOF‐74 has tremendous efficacy to release the drug at the targeted cancerous tissue site readily due to its strong desorption energy.

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