Journal ArticleDOI
DFT and QTAIM investigations of the adsorption of chlormethine anticancer drug on the exterior surface of pristine and transition metal functionalized boron nitride fullerene
Md. Rakib Hossain,Md. Mehade Hasan,Maliha Nishat,Noor-E-Ashrafi,Farid Ahmed,Tahmina Ferdous,Md. Abul Hossain +6 more
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TLDR
In this paper, the performance of the pristine B12N12 nanocage (BN) and several other transition metal (TM) functionalized BN nanostructures as a drug delivery vehicle for chlormethine (CM) anticancer drug using DFT B3LYP/6-31G (d, p) level of theory.About:
This article is published in Journal of Molecular Liquids.The article was published on 2021-02-01. It has received 57 citations till now. The article focuses on the topics: Drug delivery.read more
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First-principles study of the adsorption of chlormethine anticancer drug on C24, B12N12 and B12C6N6 nanocages
Md. Rakib Hossain,Md. Mehade Hasan,Siraj Ud Daula Shamim,Tahmina Ferdous,Md. Abul Hossain,Farid Ahmed +5 more
TL;DR: In this paper, the chlormethine (CM) drug adsorption on C24, B12C6N6 and B12N12 nanocages has been investigated by using density functional theory at B3LYP/6-31G(d,p) method.
Journal ArticleDOI
Investigations of adsorption behavior and anti-cancer activity of curcumin on pure and platinum-functionalized B12N12 nanocages
Yan Cao,Afrasyab Khan,Hassan Mirzaei,Seyed Reza Khandoozi,Masoud Bezi Javan,Andrew Ng Kay Lup,Alireza Norouzi,E. Tazikeh Lemeski,Maedeh Pishnamazi,Alireza Soltani,Ahmad B. Albadarin +10 more
TL;DR: In this paper, the loading of curcumin (CUR) in different possible states onto a platinum functionalized B12N12 nanocage was studied to improve their solubility and stability using density functional theory (DFT) and time-dependent density functional theories (TDDFTs) models by B3LYP and B3PW91 functionals.
Journal ArticleDOI
Theoretical investigation of emodin conjugated doped B12N12 nanocage by means of DFT, QTAIM and PCM analysis
Siraj Ud Daula Shamim,Helal Miah,Rakib Hossain,Mehade Hasan,Kamal Hossain,Abul Hossain,Farid Ahmed +6 more
TL;DR: In this paper, the surface modified nanomaterials are considered effective drug carriers due to their high electronic sensitivity and reactivity towards various drug molecules, and deeply scrutinized the interactions of these nanocages towards emodin (ED) drug via DFT calculations.
Journal ArticleDOI
Theoretical investigation of emodin conjugated doped B12N12 nanocage by means of DFT, QTAIM and PCM analysis
TL;DR: In this paper , the surface modified nanomaterials are considered effective drug carriers due to their high electronic sensitivity and reactivity towards various drug molecules, and they have been used as promising electronic drug sensor for ED.
Journal ArticleDOI
Structural, spectroscopic, FMOs, and non-linear optical properties exploration of three thiacaix(4)arenes derivatives
TL;DR: In this paper , three p-tertbutylthiacalix[4]arene derivatives, namely cone (a), partial-cone (b), and 1,3-alternate (c), were recently synthesized in high yields (80, 95, and 85%, respectively) and characterized by their group, which showed high uptake efficacy of alkali, heavy, and transition metal ions via liquid-liquid extraction.
References
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Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects
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Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model
Vincenzo Barone,Maurizio Cossi +1 more
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