Theoretical Study of the Resveratrol Adsorption on B12N12 and Mg-Decoration B12N12 Fullerenes

被引：12

作者：

Sheikhi, Masoome ^{[1
]}

Azarakhshi, Fatemeh ^{[2
]}

Tafreshi, Elnaz Sarabadani ^{[3
]}

Kaviani, Sadegh ^{[4
]}

Shahab, Siyamak ^{[5
,6
,7
]}

Ahmadianarog, Mahin ^{[8
]}

机构：

[1] Islamic Azad Univ, Gorgan Branch, Young Researchers & Elite Club, Gorgan, Golestan, Iran

[2] Islamic Azad Univ, Varamin Pishva Branch, Dept Chem, Varamin, Iran

[3] Islamic Azad Univ, Tehran Med Sci, Fac Pharmaceut Chem, Dept Organ Chem, Tehran, Iran

[4] Ferdowsi Univ Mashhad, Fac Sci, Dept Chem, Mashhad, Razavi Khorasan, Iran

[5] Belarusian State Univ, ISEI BSU, Minsk, BELARUS

[6] Natl Acad Sci Belarus, Inst Phys Organ Chem, Minsk 220072, BELARUS

[7] Natl Acad Sci Belarus, Inst Chem New Mat, Minsk 220141, BELARUS

[8] Islamic Azad Univ, Malekan Branch, Dept Chem, Malekan, Iran

来源：

BULLETIN OF THE KOREAN CHEMICAL SOCIETY | 2021年 / 42卷 / 06期

关键词：

Resveratrol; B12N12; fullerene; Mg‐ Density functional theory; Time‐ dependent density functional theory; DENSITY-FUNCTIONAL THEORY; MOLECULAR-STRUCTURE; ANTICANCER DRUG; DFT; NANOTECHNOLOGY; NANOCAGES; PRISTINE; ANALOGS; SURFACE; CIS;

D O I：

10.1002/bkcs.12277

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The adsorption of Resveratrol (RSV) drug on surfaces of the pure B12N12 and Mg-decoration B12N12 fullerenes at physiological PH was studied using density functional theory and time-dependent density functional theory methods at the B3PW91/6-31+G* level at T = 298.15 K and 1 atm in the solvent (water) with a dielectric constant of 78.4. The adsorption energy (E-ads) of RSV on two fullerenes have investigated through hydroxyl (-OH) groups. The adsorption effect of the RSV on the bond lengths, electronic properties, UV spectra, and excited states of B12N12 and Mg-B12N12 is detected. Natural bond orbital analysis shows a charge transfer between the RSV and two fullerenes. The electron location function (ELF) and localized orbital locator (LOL) values show that interaction between reactive atoms of RSV (O atoms) and B atom of B12N12 are an electrostatic and partially covalent character. The study interaction of RSV with the B12N12 and Mg-decoration B12N12 can be used in the field of drug delivery and adsorption on metal surfaces.

引用

页码：878 / 888

页数：11

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