Pristine B40 fullerene as a potential gemcitabine drug carrier for anti-lung cancer properties: a DFT and QTAIM study

被引：1

作者：

Sukumar, Abisha Nancy ^{[1
]}

Duraisamy, Parimala Devi ^{[1
]}

Paul, Prince Makarios ^{[1
]}

Gopalan, Praveena ^{[2
]}

Angamuthu, Abiram ^{[1
]}

机构：

[1] Karunya Inst Technol & Sci, Dept Phys Sci, Coimbatore, Tamil Nadu, India

[2] PSGR Krishnammal Coll Women, Dept Phys, Coimbatore, Tamil Nadu, India

来源：

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS | 2024年

关键词：

DFT; nanostructures; drug interaction; lung cancer; QTAIM; ANTICANCER DRUG; THEORETICAL APPROACH; ADSORPTION; AL; SI; DEOXYCYTIDINE; DECOMPOSITION; HARDNESS; SPECTRA; SURFACE;

D O I：

10.1080/07391102.2024.2431665

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Novel biomedical applications of various nanomaterials are being extensively researched as drug delivery systems. These nanomaterials deliver various anticancer treatments into the specific tumor cell sites, which reduces their terrible side effects. In this study, we have used DFT/B3LYP/6-311++G(d,p) level of theory to examine the efficacy of the pristine B40 fullerene (Boron) as a drug delivery vehicle for gemcitabine an anti-lung cancer medication at various position. From our investigation the most stable adsorption orientation was observed between double bonded oxygen atom of the drug and six membered ring boron atoms of B40 fullerene both in gas and solvent phases. The frontier molecular orbitals and QTAIM studies further support the interaction of gemcitabine medication with the B40 fullerene. NBO and MEP methods show substantial charge transfer from gemcitabine drug molecules to the fullerene. Overall, the results suggest that the B40 fullerene effectively adsorbs the drug and hence can be used as a tool for drug delivery system.

引用

页数：14