Transition metals tailoring of phosphorus-doped gallium nitride nanotubes as sensors for N-butenyl homoserine lactone (BHL): A computational study

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1241, P. 114914 - 114914

Published: Oct. 11, 2024

Language: Английский

---

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

Scientific Reports, Journal Year: 2023, Volume and Issue: 13(1)

Published: June 28, 2023

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

Language: Английский

---

Molecular simulation of Cu, Ag, and Au-decorated Molybdenum doped graphene nanoflakes as biosensor for carmustine, an anticancer drug

Materials Science in Semiconductor Processing, Journal Year: 2023, Volume and Issue: 165, P. 107669 - 107669

Published: June 13, 2023

Language: Английский

---

Single-atoms (B, P, S, Si) doping of Pt-coordinated graphitic carbon nitride (Pt@g-C3N4) nanostructured as sensors for Buprofezin (BPF) insecticide: Outlook from computational study

Journal of Organometallic Chemistry, Journal Year: 2023, Volume and Issue: 1002, P. 122923 - 122923

Published: Oct. 18, 2023

Language: Английский

---

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

RSC Advances, Journal Year: 2023, Volume and Issue: 13(48), P. 34078 - 34096

Published: Jan. 1, 2023

This study employed density functional theory (DFT) computational techniques at the ωB97XD/def2svp level of to comprehensively explore electronic behavior Fe-group transition metal (Fe, Ru, Os) coordination Se-doped graphitic carbon (Se@g-C3N4) nanosystems in smart delivery zidovudine (ZVD), an antiretroviral drug. The HOMO-LUMO results interactions show a general reduction energy gap values across all complexes following order: ZVD_Se@C3N4 < ZVD_Ru_Se@C3N4 ZVD_Fe_Se@C3N4 ZVD_Os_Se@C3N4. exhibits smallest post-interaction band 3.783 eV, while ZVD_Os_Se@C3N4 presents highest 5.438 eV. Results from corrected adsorption (BSSE) revealed that Os_Se@C3N4 and Ru_Se@C3N4 demonstrated more negative energies -2.67 -2.701 respectively, pointing favorable interaction between ZVD these systems, thus potentially enhancing drug efficiency. investigation into release mechanism adsorbents involved comprehensive examination dipole moment influence pH, shedding light on controlled ZVD. Additionally, investigating decomposition analysis (EDA) exhibited same total -787.7 kJ mol-1. intriguing similarity their levels suggested stability was governed by factors beyond reactivity, possibly due intricate orbital interactions. Furthermore, analyzing bond dissociation showed systems enthalpy values, indicating were exothermic both surface levels, suggesting processes emitted heat, contributing surrounding thermal energy.

Language: Английский

---

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

Scientific Reports, Journal Year: 2023, Volume and Issue: 13(1)

Published: Nov. 1, 2023

Abstract This comprehensive study was dedicated to augmenting the sensing capabilities of Ni@GP_PEDOT@H 2 S through strategic functionalization with nitrogen, phosphorus, and sulfur heteroatoms. Governed by density functional theory (DFT) computations at gd3bj-B3LYP/def2svp level theory, investigation meticulously assessed performance efficacy electronically tailored nanocomposites in detecting H gas—a corrosive byproduct generated sulfate reducing bacteria (SRB), bearing latent threats infrastructure integrity especially oil gas industry. Impressively, analysed systems, comprising S, N_Ni@GP_PEDOT@H P_Ni@GP_PEDOT@H S_Ni@GP_PEDOT@H unveiled both structural electronic properties noteworthy distinction, thereby substantiating their heightened reactivity. Results adsorption studies revealed distinct energies (− 13.0887, − 10.1771, 16.8166, 14.0955 eV) associated respectively Ni@GP_PEDOT systems. These disparities vividly underscored diverse strengths adsorbed on surfaces, significantly accentuating robustness as a premier adsorbent, fuelled notably strong sulfur-surface interactions. Fascinatingly, sensor descriptor findings multifaceted facets pivotal for detection. Ultimately, molecular dynamic simulations corroborated cumulative findings, collectively underscoring significance this propelling domain detection device innovation.

Language: Английский

---

Detection of cyanogen (NCCN) on Ga-, In-, and Tl-doped aluminium nitride (AlN) nanotube: insights from quantum chemical calculations

Journal of Nanoparticle Research, Journal Year: 2024, Volume and Issue: 26(2)

Published: Feb. 1, 2024

Language: Английский

---

Comparison of Delivery and Sensing Properties of Graphene and Graphene-Like Nanomaterials for Antiviral Drug Favipiravir

Published: Jan. 1, 2024

Language: Английский

---

Investigation of Persistent Photoconductivity of Gallium Nitride Semiconductor and Differentiation of Primary Neural Stem Cells

Molecules, Journal Year: 2024, Volume and Issue: 29(18), P. 4439 - 4439

Published: Sept. 19, 2024

A gallium nitride (GaN) semiconductor is one of the most promising materials integrated into biomedical devices to play roles connecting, monitoring, and manipulating activity biological components, due its excellent photoelectric properties, chemical stability, biocompatibility. In this work, it was found that photogenerated free charge carriers GaN substrate, as an exogenous stimulus, served promote neural stem cells (NSCs) differentiate neurons. This observed through systematic investigation effect persistent photoconductivity (PPC) on differentiation primary NSCs from embryonic rat cerebral cortex. were directly cultured surface with without ultraviolet (UV) irradiation, a control sample consisting tissue culture polystyrene (TCPS) in presence fetal bovine serum (FBS) medium. Through optical microscopy, morphology showed greater number neurons branching structures axons dendrites UV irradiation. The immunocytochemical results demonstrated irradiation could Western blot analysis significantly upregulated expression two neuron-related markers, βIII-tubulin (Tuj-1) microtubule-associated protein 2 (MAP-2), suggesting neurite formation proliferation during enhanced by Finally, Kelvin probe force microscope (KPFM) experiments displayed about 50 mV higher potential than those increase cell membrane may have been larger charges These benefit topical research application material interface systems or other bioelectronic devices.

Language: Английский

---

On the potential of Zn@B38 superatom as a drug delivery vehicle for several anticancer drugs: A DFT study

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: unknown, P. 115022 - 115022

Published: Dec. 1, 2024

Language: Английский

---