Systematic exo-endo encapsulation of hydroxyurea (HU) by Cu, Ag, and Au-doped gallium nitride nanotubes (GaNNT) for smart therapeutic delivery

Louis, Hitler; Mbim, E; Okon, Gideon A.; Edet, U. O.; Benjamin, Innocent; Ejiofor, Emmanuel U.; Manicum, Amanda-Lee E.

doi:10.1016/j.compbiomed.2023.106934

Cited by 8 publications

(4 citation statements)

References 36 publications

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“…The selection of this computational method is of particular significance, as it facilitates an intricate exploration of molecular properties and interactions, thereby offering crucial insights into electronic structures, reactivity, and bonding mechanisms 42 . This approach, grounded in density functional theory, plays a pivotal role in predicting and interpreting complex chemical phenomena, thereby proving indispensable in the design of innovative materials and compounds 43 . To effectively detect H 2 S gas, an array of comprehensive objectives was integrated into the study.…”

Section: Details Of Computationmentioning

confidence: 99%

Single-atoms (N, P, S) encapsulation of Ni-doped graphene/PEDOT hybrid materials as sensors for H2S gas applications: intuition from computational study

Benjamin,

Louis,

Ogungbemiro

et al. 2023

Sci Rep

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This comprehensive study was dedicated to augmenting the sensing capabilities of Ni@GP_PEDOT@H2S through the strategic functionalization with nitrogen, phosphorus, and sulfur heteroatoms. Governed by density functional theory (DFT) computations at the gd3bj-B3LYP/def2svp level of theory, the investigation meticulously assessed the performance efficacy of electronically tailored nanocomposites in detecting H2S gas—a corrosive byproduct generated by sulfate reducing bacteria (SRB), bearing latent threats to infrastructure integrity especially in the oil and gas industry. Impressively, the analysed systems, comprising Ni@GP_PEDOT@H2S, N_Ni@GP_PEDOT@H2S, P_Ni@GP_PEDOT@H2S, and S_Ni@GP_PEDOT@H2S, unveiled both structural and electronic properties of noteworthy distinction, thereby substantiating their heightened reactivity. Results of adsorption studies revealed distinct adsorption energies (− 13.0887, − 10.1771, − 16.8166, and − 14.0955 eV) associated respectively with N_Ni@GP_PEDOT@H2S, P_Ni@GP_PEDOT@H2S, S_Ni@GP_PEDOT@H2S, and Ni@GP_PEDOT systems. These disparities vividly underscored the diverse strengths of the adsorbed H2S on the surfaces, significantly accentuating the robustness of S_Ni@GP_PEDOT@H2S as a premier adsorbent, fuelled by the notably strong sulfur-surface interactions. Fascinatingly, the sensor descriptor findings unveiled multifaceted facets pivotal for H2S detection. Ultimately, molecular dynamic simulations corroborated the cumulative findings, collectively underscoring the pivotal significance of this study in propelling the domain of H2S gas detection and sensor device innovation.

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Section: Details Of Computationmentioning

confidence: 99%

Single-atoms (N, P, S) encapsulation of Ni-doped graphene/PEDOT hybrid materials as sensors for H2S gas applications: intuition from computational study

Benjamin,

Louis,

Ogungbemiro

et al. 2023

Sci Rep

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“…For NBO (i) and acceptor NBO (j), the stabilization energy E (2) with delocalization is extracted using Eq. ( 6 ) 58 , 59 . where qi denotes the electron donor orbital occupancy, Ei and Ej stands for the orbital energies of the donor and acceptor orbitals.…”

Section: Resultsmentioning

confidence: 99%

“…For NBO (i) and acceptor NBO (j), the stabilization energy E (2) with delocalization is extracted using Eq. ( 6) 58,59 .…”

Section: Density Of State (Dos) Analysismentioning

confidence: 99%

Metals (Ga, In) decorated fullerenes as nanosensors for the adsorption of 2,2-dichlorovinyldimethylphosphate agrochemical based pollutant

Akpe

Okon

Louis

et al. 2023

Sci Rep

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Owing to the fact that the use of 2,2-dichlorovinyldimethylphosphate (DDVP) as an agrochemical has become a matter of concern due to its persistence and potential harm to the environment and human health. Detecting and addressing DDVP contamination is crucial to protect human health and mitigate ecological impacts. Hence, this study focuses on harnessing the properties of fullerene (C60) carbon materials, known for their biological activities and high importance, to develop an efficient sensor for DDVP. Additionally, the sensor's performance is enhanced by doping it with gallium (Ga) and indium (In) metals to investigate the sensing and trapping capabilities of DDVP molecules. The detection of DDVP is carefully examined using first-principles density functional theory (DFT) at the Def2svp/B3LYP-GD3(BJ) level of theory, specifically analyzing the adsorption of DDVP at the chlorine (Cl) and oxygen (O) sites. The adsorption energies at the Cl site were determined as − 57.894 kJ/mol, − 78.107 kJ/mol, and − 99.901 kJ/mol for Cl_DDVP@C60, Cl_DDVP@Ga@C60, and Cl_DDVP@In@C60 interactions, respectively. At the O site, the adsorption energies were found to be − 54.400 kJ/mol, − 114.060 kJ/mol, and − 114.056 kJ/mol for O_DDVP@C60, O_DDVP@Ga@C60, and O_DDVP@In@C60, respectively. The adsorption energy analysis highlights the chemisorption strength between the surfaces and the DDVP molecule at the Cl and O sites of adsorption, indicating that the O adsorption site exhibits higher adsorption energy, which is more favorable according to the thermodynamics analysis. Thermodynamic parameters (∆H and ∆G) obtained from this adsorption site suggest considerable stability and indicate a spontaneous reaction in the order O_DDVP@Ga@C60 > O_DDVP@In@C60 > O_DDVP@C60. These findings demonstrate that the metal-decorated surfaces adsorbed on the oxygen (O) site of the biomolecule offer high sensitivity for detecting the organophosphate molecule DDVP.

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“…These energy gap values are particularly noteworthy because they convey the stability and reactivity of these complexes. 58,59 An energy gap value exceeding 5.0 eV generally signies limited electron transfer and reduced reactivity, indicating that these complexes can be considered stable and less prone to chemical reactions. Post-interaction, a general reduction in energy gap values was observed across all the complexes, following this order: ZVD_Se@C 3 N 4 < ZVD_Ru_Se@C 3 N 4 < ZVD_Fe_Se@C 3 N 4 < ZVD_Os_Se@C 3 N 4 .…”

Section: Electronic Property Investigationmentioning

confidence: 99%

The iron group transition-metal (Fe, Ru, Os) coordination of Se-doped graphitic carbon (Se@g-C₃N₄) nanostructures for the smart therapeutic delivery of zidovudine (ZVD) as an antiretroviral drug: a theoretical calculation perspective

Nelson,

Louis,

Benjamin

et al. 2023

RSC Adv.

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Systematic exo-endo encapsulation of hydroxyurea (HU) by Cu, Ag, and Au-doped gallium nitride nanotubes (GaNNT) for smart therapeutic delivery

Cited by 8 publications

References 36 publications

Single-atoms (N, P, S) encapsulation of Ni-doped graphene/PEDOT hybrid materials as sensors for H2S gas applications: intuition from computational study

Single-atoms (N, P, S) encapsulation of Ni-doped graphene/PEDOT hybrid materials as sensors for H2S gas applications: intuition from computational study

Metals (Ga, In) decorated fullerenes as nanosensors for the adsorption of 2,2-dichlorovinyldimethylphosphate agrochemical based pollutant

The iron group transition-metal (Fe, Ru, Os) coordination of Se-doped graphitic carbon (Se@g-C₃N₄) nanostructures for the smart therapeutic delivery of zidovudine (ZVD) as an antiretroviral drug: a theoretical calculation perspective

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Systematic exo-endo encapsulation of hydroxyurea (HU) by Cu, Ag, and Au-doped gallium nitride nanotubes (GaNNT) for smart therapeutic delivery

Cited by 8 publications

References 36 publications

Single-atoms (N, P, S) encapsulation of Ni-doped graphene/PEDOT hybrid materials as sensors for H2S gas applications: intuition from computational study

Single-atoms (N, P, S) encapsulation of Ni-doped graphene/PEDOT hybrid materials as sensors for H2S gas applications: intuition from computational study

Metals (Ga, In) decorated fullerenes as nanosensors for the adsorption of 2,2-dichlorovinyldimethylphosphate agrochemical based pollutant

The iron group transition-metal (Fe, Ru, Os) coordination of Se-doped graphitic carbon (Se@g-C3N4) nanostructures for the smart therapeutic delivery of zidovudine (ZVD) as an antiretroviral drug: a theoretical calculation perspective

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The iron group transition-metal (Fe, Ru, Os) coordination of Se-doped graphitic carbon (Se@g-C₃N₄) nanostructures for the smart therapeutic delivery of zidovudine (ZVD) as an antiretroviral drug: a theoretical calculation perspective