DFT analysis of valproic acid adsorption onto Al12/B12-N12/P12 nanocages with solvent effects

被引：14
作者：
Al-Otaibi, Jamelah S. [1 ]
Mary, Y. Sheena [2 ]
Mary, Y. Shyma [2 ]
机构：
[1] Princess Nourah Bint Abdulrahman Univ, Coll Sci, Dept Chem, POB 84428, Riyadh 11671, Saudi Arabia
[2] Neethinagar 64, Kollam, Kerala, India
来源：
JOURNAL OF MOLECULAR MODELING | 2022年 / 28卷 / 04期
关键词：
DFT; Valproic acid detection; Solvation; Adsorption; Sensor; Biosensor; Nanocages; AL; NANOPARTICLES; MOLECULES; CLUSTERS; BEHAVIOR; SURFACE;
D O I：
10.1007/s00894-022-05088-w
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：
Using density functional theory, the adsorption of valproic acid onto the surface of fullerene-like nanocages was investigated. Valproic acid interacts with the nanocages through the carboxylic group with energies of - 144.14, - 109.71, -105 .22, and - 84.96 kcal/mol. The frontier molecular orbital (FMO) energy levels were considerably altered upon adsorption, resulting in a reduction in energy gap and increase in electrical conductivity. This suggests that nanocages could be used as sensors as well as options for drug administration in biological systems. Solvation effects in water are also reported.
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页数：11
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[1]   Adsorption behavior and solvent effects of an adamantane-triazole derivative on metal clusters - DFT simulation studies [J].
Al-Otaibi, Jamelah S. ;
Mary, Y. Sheena ;
Mary, Y. Shyma ;
Ullah, Zakir ;
Kwon, Hyung Wook .
JOURNAL OF MOLECULAR LIQUIDS, 2022, 345
[2]   Adsorption properties of dacarbazine with graphene/fullerene/metal nanocages - Reactivity, spectroscopic and SERS analysis [J].
Al-Otaibi, Jamelah S. ;
Mary, Y. Sheena ;
Mary, Y. Shyma ;
Ullah, Zakir ;
Yadav, Rohitash ;
Gupta, Nitin ;
Churchill, David G. .
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2022, 268
[3]   DFT computational study of trihalogenated aniline derivative's adsorption onto graphene/fullerene/fullerene-like nanocages, X12Y12 (X = Al, B, and Y = N, P) [J].
Al-Otaibi, Jamelah S. ;
Mary, Y. Sheena ;
Mary, Y. Shyma ;
Kaya, Savas ;
Serdaroglu, Goncagul .
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2022, 40 (19) :8630-8643
[4]   Adsorption of a thione bioactive derivative over different silver/gold clusters-DFT investigations [J].
Al-Otaibi, Jamelah S. ;
Mary, Y. Sheena ;
Mary, Y. Shyma .
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2022, 1207
[5]   Theoretical investigation on the adsorption of melamine in Al12/B12-N12/P12 fullerene-like nanocages: a platform for ultrasensitive detection of melamine [J].
Al-Otaibi, Jamelah S. ;
Mary, Y. Sheena ;
Mary, Y. Shyma ;
Trivedi, Ravi ;
Chakraborty, Brahmananda .
CHEMICAL PAPERS, 2022, 76 (01) :225-238
[6]   Adsorption of adipic acid in Al/B-N/P nanocages: DFT investigations [J].
Al-Otaibi, Jamelah S. ;
Mary, Y. Sheena ;
Mary, Y. Shyma ;
Serdaroglu, Goncagul .
JOURNAL OF MOLECULAR MODELING, 2021, 27 (04)
[7]   Utilization of O/S-doped graphene nanoclusters for ultrasensitive detection of flurane derivatives-DFT investigations [J].
Al-Otaibi, Jamelah S. ;
Almuqrin, Aljawhara H. ;
Mary, Y. Sheena ;
Mary, Y. Shyma .
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2022, 40 (12) :5320-5327
[8]   Spectral analysis and DFT investigation of some benzopyran analogues and their self-assemblies with graphene [J].
Al-Otaibi, Jamelah S. ;
Mary, Y. Sheena ;
Mary, Y. Shyma ;
Kaya, Savas ;
Erkan, Sultan .
JOURNAL OF MOLECULAR LIQUIDS, 2020, 317
[9]   Modeling the Conformational Preference, Spectral Analysis and Other Quantum Mechanical Studies on Three Bioactive Aminobenzoate Derivatives and Their SERS Active Graphene Complexes [J].
Al-Otaibi, Jamelah S. ;
Almuqrin, Aljawhara H. ;
Sheena Mary, Y. ;
Mary, Y. Shyma ;
Thomas, Renjith .
POLYCYCLIC AROMATIC COMPOUNDS, 2022, 42 (05) :2076-2086
[10]   DFT and molecular docking studies of self-assembly of sulfone analogues and graphene [J].
Al-Otaibi, Jamelah S. ;
Almuqrin, Aljawhara H. ;
Mary, Y. Sheena ;
Mary, Y. Shyma ;
Alsenoy, C. Van .
JOURNAL OF MOLECULAR MODELING, 2020, 26 (10)
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