Predicting adsorption behavior of Triacanthine anticancer drug with pure B12N12 nano-cage: A theoretical study

被引：14

作者：

Yahyaei, Hooriye ^{[1
]}

Sheikhi, Masoome

Azarakhshi, Fatemeh ^{[2
]}

Ahmadianarog, Mahin ^{[3
]}

Kaviani, Sadegh ^{[4
]}

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

机构：

[1] Islamic Azad Univ, Dept Chem, Zanjan Branch, Zanjan, Iran

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

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

[4] Kazan Fed Univ, Inst Phys, Kazan 420008, Russia

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

[6] Natl Acad Sci Belarus, Inst Phys Organ Chem, 13 Surganov Str, Minsk 220072, BELARUS

[7] Natl Acad Sci Belarus, Inst Chem New Mat, 36 Skarina Str, Minsk 220141, BELARUS

来源：

JOURNAL OF THE INDIAN CHEMICAL SOCIETY | 2023年 / 100卷 / 01期

关键词：

Triacanthine; Recovery time; DFT; NBO; GLEDITSIA-SINENSIS FRUIT; BORON-NITRIDE NANOTUBES; GEOMETRY OPTIMIZATION; MOLECULAR-STRUCTURE; SPECTROSCOPIC NMR; EXCITED-STATE; AB-INITIO; NANOCAGES; EXTRACT; SURFACE;

D O I：

10.1016/j.jics.2022.100812

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Predicting adsorption behavior of the Triacanthine (TRC) anticancer drug on the surface of B12N12 nano-cage was investigated using DFT and TD-DFT methods by B3LYP/6-311+G(d) level in the water solution. The adsorption energies of the TRC-B12N12 complexes (A -C) were shown that the adsorption process is exothermic. The UV/Vis absorption and IR spectra analysis were calculated to investigate the changes happening in adsorption of TRC over nano-cage. According to the results, the interaction of the TRC drug from the N9 atom on the B12N12 nano -cage (model A) has the most chemical stability rather than models B and C. Based on NBO analysis, the charge transfer process has happened between the TRC drug and B12N12 nano-cage. Recovery time, charge difference (Delta N), and ELF analysis were calculated. It was understood that the B12N12 nano-cage can be a good carrier for the delivery of TRC anticancer medicine.

引用

页数：10

共 61 条

[1] Binding affinity and permeation of X12Y12 nanoclusters for helium and neon [J].

Ayub, Khurshid .

JOURNAL OF MOLECULAR LIQUIDS, 2017, 244 :124-134

[2] Transportation of hydrogen atom and molecule through X12Y12 nano-cages [J].

Ayub, Khurshid .

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2017, 42 (16) :11439-11451

[3] Investigation of Adsorption of Sulfanilamide Drug on Surfaces of the B12N12 and Al12N12 Fullerenes: A DFT Study [J].

Azarakhshi, Fatemeh ;

Shahab, Siyamak ;

Kaviani, Sadegh ;

Sheikhi, Masoome .

LETTERS IN ORGANIC CHEMISTRY, 2021, 18 (08) :640-655

[4] A computational study of adenine, uracil, and cytosine adsorption upon AlN and BN nano-cages [J].

Baei, Mohammad T. ;

Taghartapeh, Mohammad Ramezani ;

Lemeski, E. Tazikeh ;

Soltani, Alireza .

PHYSICA B-CONDENSED MATTER, 2014, 444 :6-13

[5] DFT and TD-DFT study of adsorption behavior of Zejula drug on surface of the B12N12 nanocluster [J].

Balali, Ebrahim ;

Sandi, Sara ;

Sheikhi, Masoome ;

Shahab, Siyamak ;

Kaviani, Sadegh .

MAIN GROUP CHEMISTRY, 2022, 21 (02) :405-420

[6] Adsorption of doxepin drug on the surface of B12N12 and Al12N12 nanoclusters: DFT and TD-DFT perspectives [J].

Balali, Ebrahim ;

Davatgaran, Sanaz ;

Sheikhi, Masoome ;

Shahab, Siyamak ;

Kaviani, Sadegh .

MAIN GROUP CHEMISTRY, 2022, 21 (01) :69-84

[7] THE SENSITIVITY OF B3LYP ATOMIZATION ENERGIES TO THE BASIS-SET AND A COMPARISON OF BASIS-SET REQUIREMENTS FOR CCSD(T) AND B3LYP [J].

BAUSCHLICHER, CW ;

PARTRIDGE, H .

CHEMICAL PHYSICS LETTERS, 1995, 240 (5-6) :533-540

[8] B12N12 Nano-cage as Potential Sensor for NO2 Detection [J].

Beheshtian, Javad ;

Kamfiroozi, Mohammad ;

Bagheri, Zargham ;

Peyghan, Ali Ahmadi .

CHINESE JOURNAL OF CHEMICAL PHYSICS, 2012, 25 (01) :60-64

[9] Toxic CO detection by B12N12 nanocluster [J].

Beheshtian, Javad ;

Bagheri, Zargham ;

Kamfiroozi, Mohammad ;

Ahmadi, Ali .

MICROELECTRONICS JOURNAL, 2011, 42 (12) :1400-1403

[10] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].

BOYS, SF ;

BERNARDI, F .

MOLECULAR PHYSICS, 1970, 19 (04) :553-&

← 1 2 3 4 5 6 7 →