Adsorption of pentabromodiphenylether pollutant by metals (Si, Ge, Sn) encapsulated Zn12O12 nanoclusters: a computational study DOI

Onyebuenyi I. Brown,

Maxwell-Borjor Achuk Eba, John A. Agwupuye

et al.

Zeitschrift für Physikalische Chemie, Journal Year: 2023, Volume and Issue: 237(12), P. 1983 - 2006

Published: Nov. 10, 2023

Abstract In recent times, the use of nano-materials as detectors and sensors for various environmental systems is constantly being explored; however, detection limit most analytical instruments remains below mark 100 % efficiency. As a result, efficacy Zn 12 O , Si dop Ge Sn Pb nanostructured materials examined in this work to detect 2,2,4,4,5-pentabromodiphenylether ( dbph) . Density functional theory (DFT) utilizing ωB97XD/def2svp method was employed investigate sensor properties adsorption potency under consideration. Interestingly, dbph@Zn emerged best candidate efficient sensing dbph with highest energy minimal distance −0.0554 kJ/mol 2.8324 Å respectively. same vein, shown have greatest stability, conductivity least reactivity gap value 8.3299 eV More so, predominance strong electrostatic bonds chemical interactions electrons QTAIM analysis follows order; > dbph@Sn dbph@Pb dbph@Ge dbph@Si It from data obtained herein that complex stable energetically favorable dbph. This showed potential nanomaterial detecting presence compared studied nanomaterials.

Language: Английский

Geometry optimization, impact of solvation on the spectral (FT-IR, UV, NMR) analysis, Quantum chemical parameters, and the bioactivity of feruloyltyramine as a potential anti-Lassa virus agent via molecular docking DOI Creative Commons

Antai E. Eyo,

Gulack A. Obadiah,

Innocent Benjamin

et al.

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 7, P. 100338 - 100338

Published: Oct. 11, 2023

The unrelenting menace of the Lassa virus, characterized by its high mortality rate and potential for global dissemination, underscores an urgent call comprehensive eradication to safeguard public health. In light this, this research embarked on extensive investigation trans-N-feruloyltyramine (FLTM), a compound derived from Cissampelos pareira. This study encompassed thorough examination structural characteristics, utilizing spectroscopic analyses including FT-IR, UV, NMR, with aim elucidating electronic, structural, biological properties. Seamlessly integrating experimental theoretical approaches at DFT/B3LYP/def2SVP level theory in FLTM_dmso, FLTM_gas, FLTM_H2O, FLTM_MeOH solvation. Moreover, solvation dynamic simulation highlighted FLTM's heightened total energy enhanced solubility across dimethyl sulfoxide (DMSO), water (H2O), methanol (MeOH) phases, signifying efficient distribution target sites emphasizing as drug candidate. Conversely, FLTM_gas exhibited lower energy. Electronic properties further elucidated reactivity kinetic stability, FLTM_DMSO displaying lowest gap among solvents corresponding values 1.4168, 4.2159, 4.2175, 4.2749 eV. These findings mirrored compound's higher stability compared FLTM_MeOH, aligning principles chemical hardness softness. Results molecular docking introduced FLTM fever treatment candidate, surpassing Ribavirin binding affinities virus receptors. energies -6.5 kcal/mol, -7.2 -8.2 kcal/mol 7UOT, 3MX5, 3MX2, respectively, establishing interactions crucial amino acid residues. strongly advocate efficacy, meriting vitro vivo investigations clinical validation.

Language: Английский

Citations

6
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 DOI Creative Commons

F Nelson,

Hitler Louis, Innocent Benjamin

et al.

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

Citations

6
Fundamentals of Computational Design in Nanomaterials DOI

S. Sreejith,

J. Ajayan,

N. V. Uma Reddy

et al.

Nanostructure science and technology, Journal Year: 2024, Volume and Issue: unknown, P. 25 - 40

Published: Jan. 1, 2024

Language: Английский

Citations

1
Synthesis, characterization, DFT studies, and in silico biological evaluation of novel dipeptide-sulphonamide derivatives against Helicobacter pylori receptors DOI
Ogechi C. Ekoh,

C. O. Anyanwu,

Fredrick C. Asogwa

et al.

Journal of the Iranian Chemical Society, Journal Year: 2024, Volume and Issue: 21(2), P. 343 - 358

Published: Jan. 18, 2024

Language: Английский

Citations

0
Two-dimensional Silicene-based Technologies in Oncology: An Emerging Avenue DOI
Joydip Sengupta, Chaudhery Mustansar Hussain

Nanoscale, Journal Year: 2024, Volume and Issue: unknown

Published: Jan. 1, 2024

Silicene-based technologies can be applied in photonic hyperthermia and drug delivery for oncology treatment.

Language: Английский

Citations

0
In Silico Detection and Conveyance Feasibility of Antifungal Prodrug Flucytosine on the Surface of Pristine and Germanium‐Doped SiC Nanosheet DOI

Anjaly B. Krishna,

Arjun Suvilal,

Rakhesh Vamadevan

et al.

Small Methods, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 26, 2024

Abstract The work describes a novel sensing and transportation feasibility of the well‐established antifungal drug Flucytosine (5‐FC) using 2D Silicon carbide (SiC) Germanium‐doped (Ge@SiC) nanosheet via PBE level Density functional theory. computational study revealed that molecules adhere to SiC Ge@SiC sheets, maintaining their structural properties through physisorption on chemisorption Ge@SiC. charge transfer process associated with adsorption is observed by Lowdin analysis both sheets are identified as feasible oxidation‐based nanosensor for drug. results electronic property calculation reduction in bandgap 48.2% 44.8% respectively drug, highlighting be used bandgap‐based device. Sensing response at room temperature human body suggested that, sheet has an excellent selectivity drug's desorption efficiency from carrier analyzed recovery time different temperatures frequencies, suggesting better candidate. Together, highlights potential ability contrast existing 0‐D nanostructures.

Language: Английский

Citations

0
Adsorption of pentabromodiphenylether pollutant by metals (Si, Ge, Sn) encapsulated Zn12O12 nanoclusters: a computational study DOI

Onyebuenyi I. Brown,

Maxwell-Borjor Achuk Eba, John A. Agwupuye

et al.

Zeitschrift für Physikalische Chemie, Journal Year: 2023, Volume and Issue: 237(12), P. 1983 - 2006

Published: Nov. 10, 2023

Abstract In recent times, the use of nano-materials as detectors and sensors for various environmental systems is constantly being explored; however, detection limit most analytical instruments remains below mark 100 % efficiency. As a result, efficacy Zn 12 O , Si dop Ge Sn Pb nanostructured materials examined in this work to detect 2,2,4,4,5-pentabromodiphenylether ( dbph) . Density functional theory (DFT) utilizing ωB97XD/def2svp method was employed investigate sensor properties adsorption potency under consideration. Interestingly, dbph@Zn emerged best candidate efficient sensing dbph with highest energy minimal distance −0.0554 kJ/mol 2.8324 Å respectively. same vein, shown have greatest stability, conductivity least reactivity gap value 8.3299 eV More so, predominance strong electrostatic bonds chemical interactions electrons QTAIM analysis follows order; > dbph@Sn dbph@Pb dbph@Ge dbph@Si It from data obtained herein that complex stable energetically favorable dbph. This showed potential nanomaterial detecting presence compared studied nanomaterials.

Language: Английский

Citations

1