Modeling of pristine, Ir- and Au-decorated C60 fullerenes as sensors for detection of hydroxyurea and nitrosourea drugs

Journal of environmental chemical engineering, Год журнала: 2022, Номер 10(6), С. 108802 - 108802

Опубликована: Окт. 17, 2022

Язык: Английский

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Adsorption properties of metal functionalized fullerene (C₅₉Au, C₅₉Hf, C₅₉Ag, and C₅₉Ir) nanoclusters for application as a biosensor for hydroxyurea (HXU): insight from theoretical computation

Zeitschrift für Physikalische Chemie, Год журнала: 2022, Номер 236(11-12), С. 1515 - 1546

Опубликована: Ноя. 3, 2022

Abstract This theoretical study was conducted to evaluate the efficiency of fullerene C 60 and its metal functionalized nano clusters (C 59 Au, Hf, Ag Ir) as a sensor for hydroxyurea (HXU). The various conclusions concerning adsorption sensing properties studied surfaces were achieved using density functional theory (DFT) at M062X-D3/gen/LanL2DZ/def2svp level theory. Among this interaction, analysis HOMO–LUMO energy differences ( E g ) showed that HXU@C Hg H2 reflects least gap 3.042 eV, indicating greater reactivity, sensitivity conductivity. Also, phenomenon in current is best described chemisorptions owing negative enthalpies observed. Thus, Ad follows an increasing pattern of: C1 (−0.218 eV) < Ir I1) (−1.361 Au A1) (−1.986 Hf H1) (−2.640 H2) (−3.347 eV). Least , highest non-covalent nature interaction attributed surface are sufficient show that, among all surfaces, emerged most suitable adsorbent HXU. Hence, it can be used modeling future material hydroxyurea.

Язык: Английский

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Density functional theory (DFT) computation of pristine and metal-doped MC59 (M = Au, Hf, Hg, Ir) fullerenes as nitrosourea drug delivery systems

Materials Science in Semiconductor Processing, Год журнала: 2023, Номер 158, С. 107362 - 107362

Опубликована: Фев. 1, 2023

Язык: Английский

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Therapeutic Potential of B₁₂N₁₂-X (X = Au, Os, and Pt) Nanostructured as Effective Fluorouracil (5Fu) Drug Delivery Materials

ACS Applied Bio Materials, Год журнала: 2023, Номер 6(3), С. 1146 - 1160

Опубликована: Фев. 21, 2023

In view of the research-substantiated comparative efficiency nontoxic and bioavailable nanomaterials synergic with human systems for drug delivery, this work was aimed at studying transition metal (Au, Os, Pt)-decorated B12N12 nanocages in adsorption fluorouracil (5Fu), an antimetabolite-classed anticarcinogen administered cancers breast, colon, rectum, cervix. Three different metal-decorated interacted 5Fu oxygen (O) fluorine (F) sites, resulting six adsorbent-adsorbate whose reactivity sensitivity were investigated using density functional theory computation B3LYP/def2TZVP level special emphasis on structural geometry, electronic, topology analysis as well thermodynamic properties systems. While electronic studies predicted Os@F having lowest most favorable Egp Ead 1.3306 eV -11.9 kcal/mol, respectively, evaluation showed Pt@F to have thermal energy (E), heat capacity (Cp), entropy (ΔS) values negative ΔH ΔG while that greatest degree chemisorption magnitude -204.5023 kcal/mol observed energies ranging from -12.0 138.4 Au@F lower upper borders. The quantum atoms molecules results show had noncovalent interactions a certain partial covalency but none covalent interaction corroborated by showing interactions, though varying degrees, very little trace steric hindrance or electrostatic interactions. Overall, study notwithstanding good performance adsorbent considered, potential delivery 5Fu.

Язык: Английский

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Transition Metal-Decorated B₁₂N₁₂–X (X = Au, Cu, Ni, Os, Pt, and Zn) Nanoclusters as Biosensors for Carboplatin

ACS Omega, Год журнала: 2023, Номер 8(11), С. 10006 - 10021

Опубликована: Март 7, 2023

Theoretical studies on the adsorption, sensibility, and reactivity of a boron nitride nanocage decorated with Au, Cu, Ni, Os, Pt, Zn metals as biosensor material were carried out for adsorption carboplatin by applying density functional theory computation at B3LYP-GD3BJ/def2svp level theory. All optimized structures, well calculations regards studied objective including electronic properties, geometry optimization parameters, energy studies, natural bond orbital analysis, topology sensor mechanistic thermodynamic properties (ΔG ΔH), investigated herein. As result, noticeable change in gap surfaces when interacting accounted surfaces' reactivity, stability, conductivity, work function, overall ability, implying that are good materials sensing carboplatin. Furthermore, negative energies obtained suggest surface has superior ability to sense chemisorption was seen. Substantially, geometric short length after thermodynamically spontaneous reactions, acceptable mechanism results demonstrate have strong characteristics

Язык: Английский

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Hydrogen storage capacity of Al, Ca, Mg, Ni, and Zn decorated phosphorus-doped graphene: Insight from theoretical calculations

International Journal of Hydrogen Energy, Год журнала: 2023, Номер 48(36), С. 13362 - 13376

Опубликована: Янв. 9, 2023

Язык: Английский

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Modeling of magnesium-decorated graphene quantum dot nanostructure for trapping AsH₃, PH₃and NH₃gases

RSC Advances, Год журнала: 2023, Номер 13(20), С. 13624 - 13641

Опубликована: Янв. 1, 2023

A magnesium-decorated graphene quantum dot (C24H12-Mg) surface has been examined theoretically using density functional theory (DFT) computations at the ωB97XD/6-311++G(2p,2d) level of to determine its sensing capability toward XH3 gases, where X = As, N and P, in four different phases: gas, benzene solvent, ethanol solvent water. This research was carried out phases order predict best possible phase for adsorption toxic gases. Analysis electronic properties shows that energy gap follows NH3@C24H12-Mg < PH3@C24H12-Mg AsH3@C24H12-Mg. The results obtained from studies show all calculated energies are negative, indicating nature is chemisorption. can be arranged an increasing trend performance noted gas compared other studied counterparts. interaction between adsorbed gases surfaces a non-covalent nature, as confirmed by atoms-in-molecules (QTAIM) interactions (NCI) analysis. overall suggest we infer C24H12-Mg more efficient AsH3 than PH3 NH3.

Язык: Английский

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Heteroatom (B, N, P, and S)-Doped Cyclodextrin as a Hydroxyurea (HU) Drug Nanocarrier: A Computational Approach

ACS Omega, Год журнала: 2023, Номер 8(11), С. 9861 - 9872

Опубликована: Март 8, 2023

Theoretical examination of hydroxyurea adsorption capabilities toward the cyclodextrin surface for proper drug delivery systems was carried out utilizing DFT simulations. The study aims to assess efficacy doped (doped with boron, nitrogen, phosphorus, and sulfur atoms) in increasing its stability efficiency intermolecular interactions, hence facilitating optimal delivery. energies were found follow a decreasing order B@ACD-HU>N@ACD-HU>P@ACD-HU>S@ACD-HU −0.046, −0.0326, −0.015, 0.944 kcal/mol, respectively. S@ACD-HU complex, unlike previous systems, had physical energy. N@ACD-HU B@ACD-HU complexes shortest bond lengths 1.42 Å (N122-C15) 1.54 (B126-C15), HOMO LUMO values also high identical −6.367 −2.918 eV (B@ACD-HU) −6.278 −1.736 (N@ACD-HU), respectively, confirming no chemical interaction. has largest energy gap 4.54 eV. For QTAIM analysis plots, maximum electron density ellipticity index detected B@ACD-HU, 0.600 au (H70-N129) 0.8685 (H70-N129), but exhibited Laplacian 0.7524 a.u (H133-N122). fragments' TDOS, OPDOS, PDOS strong interaction greater than 1, they different Fermi levels, highest value −8.16 complex. Finally, NCI revealed that noncovalent. According literature, van der Waals form interactions is used forces cavities. more greenish color spatial These two have outperformed other resulting efficient They negative energies, length, HOMO/LUMO gap, stabilization energy, strongest bonding effect, density, index, binds together.

Язык: Английский

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A DFT-D3 investigation on Li, Na, and K decorated C6O6Li6 cluster as a new promising hydrogen storage system

International Journal of Hydrogen Energy, Год журнала: 2023, Номер 48(77), С. 30069 - 30084

Опубликована: Май 3, 2023

Язык: Английский

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Molecular modeling and DFT studies of diazenylphenyl derivatives as a potential HBV and HCV antiviral agents

Chemical Physics Impact, Год журнала: 2022, Номер 5, С. 100122 - 100122

Опубликована: Ноя. 7, 2022

• Some novel compounds Synthesized as antiviral drug for HBC and HCV NBO analysis used to explain charge transfer of the synthesized leading stability The titled molecules gave better binding affinity compared Tolbivudine Sofosbuvir which are standard drugs compound C, has highest second order perturbation energies but least reactive. need particularly hepatitis B (HBV) C (HCV) virus cannot be over emphasized hence, this work focuses on intermolecular interaction three diazenylphenyl compounds; 5-((E)-(4-((E)-(3-hydroxy-nitrosonaphthalen-1-yl)diazinyl)phenyl)diazinyl)-3,8a-dihydroquinolin-8-ol, (Z)-4-(E-(4-(E)-(2,4-dihydroxyphenyl)phenyl)diazinyl-2-(hydroxyamino)-4a,8a-dihyroapthalen-1(2H)-one, 4-((E)-(4-((E)-(2-hydroxy-3-nitrosophenyl)diazenyl)phenyl)diazenyl)-4a,8a-dihydronaphthalen-1(4H)-one depicted A, respectively. We have performed a comprehensive quantum computational study ascertain likeness molecules. Interestingly, Compound was found most stable A B. In Density state (DOS) studies, hydrogen observed peak in antibonding region whereas carbon values at bonding molecular orbitals. energies. dynamics simulation individual indicate that + 4MWF complex energy than other complexes RMSD targeted K7F, 6CWT, 5YAX proteins more conformationally when bound with Antiviral property investigated by docking selected viral proteins. studied were Telbivudine sofosbuvir drugs.

Язык: Английский

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