Investigation of the adsorption of miglitol anti-diabetic drug on the surface of X12 Y12 (X = B, Al; Y = N, P) nanocages: A DFT and COSMO insights

被引：0
|
作者：
Saha, Samiron Kumar [1 ]
Mostofa, Rayhan [1 ]
Ghosh, Rituparna [1 ]
Ahmad, Faruak [1 ]
Hasnat, Abul [2 ]
Bhuiyan, Mahbubur Rahman [2 ]
Hossain, Rakib [3 ]
Nishat, Maliha [1 ]
机构：
[1] Pabna Univ Sci & Technol, Pabna 6600, Bangladesh
[2] Jahangirnagar Univ, Dhaka 1342, Bangladesh
[3] Bangabandhu Sheikh Mujibur Rahman Sci & Technol Un, Gopalganj 8100, Bangladesh
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2024年 / 1241卷
关键词：
Miglitol; Anti-diabetic drug; Nanocages; DFT; Adsorption; HEXAGONAL BORON-NITRIDE; NANOSHEETS; EMISSION; GA;
D O I：
10.1016/j.comptc.2024.114873
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A DFT investigation has been carried out to understand the adsorption nature of the miglitol (MT) anti-diabetic drug on the surface of B12N12, B12P12, Al12N12, and Al12P12 nanocages in the gas and water phase. MT drug is physically adsorbed on the surface of B12N12 and B12P12 while chemisorption is observed for Al12N12 and Al12P12 nanocages. Al12N12 shows the highest adsorption energy of -2.08 eV in gas and -1.96 eV in water media respectively. The electronic HOMO-LUMO energy gaps were extremely reduced by about 48.21 %, 41.67 %, 4.02 %, and 9.92 % in the gas phase after the adsorption of MT drug onto the surface of the studied nanocages respectively which implies the increase in electrical conductivity of these nanocages. Dipole moment and COSMO surface analysis forecasted that Al12N12 and Al12P12 show more solubility in water media. Therefore, all the studied nanocages are favorable drug carriers and among them, Al12N12 can be used as a promising nano-vehicle for MT drug.
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页数：9
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