Novel enhanced drug delivery and sensing capabilities of Fe and Au nanoclusters on graphyne: a DFT study with ertapenem drug DOI Creative Commons
Mahboubeh Pishnamazi, Sameer Alshehri,

Rami M. Alzhrani

et al.

Scientific Reports, Journal Year: 2024, Volume and Issue: 14(1)

Published: Nov. 27, 2024

Using first-principles density functional theory (DFT), this study examines the improved chemical catalytic performance and biochemical sensing capabilities of iron (Fe) gold (Au) nanoclusters decorated flawless γ-graphyne (GPN) as nanocarriers for Ertapenem (EPM) antibiotic drug, in contrast to pristine γ-graphyne. The evaluation binding energy analysis, it has been noted that perfect GPN (-0.96 eV), Au-decorated (-1.852 well Fe-decorated (-1.520 can be suitable candidates drug delivery, falls physisorption chemisorption range. There is a red shift ultraviolet-visible (UV-Vis) spectrum when EPM adsorbed on Fe- surfaces comparison substrates. Based thermodynamic parameters, values Gibbs free changes (ΔG) enthalpy change (ΔH) illustrate strong interaction between (F: -1.130 − 2.288 eV) with carrier (I: -1.190 2.210 indicating stable spontaneous. improves adsorption small energy, facilitated by greater charge transfer from substrate an electron donor drug. This phenomenon results significant rise dipole moment gap. indicate surface serve carriers delivering

Language: Английский

Deciphering the adsorption and sensing performance of Al24N24 and B24N24 nanoclusters as a drug delivery system for nitrosourea anticancer drug: A DFT insight DOI Creative Commons

Hafiz Ali Rizwan,

Muhammad Usman Khan,

Abida Anwar

et al.

Surfaces and Interfaces, Journal Year: 2024, Volume and Issue: 51, P. 104779 - 104779

Published: July 20, 2024

Nanomaterials for drug detection are crucial in pharmaceutical research, especially cancer therapy applications like nitrosourea. The purpose of this work was to examine the sensitivity Al24N24 and B24N24 nanocages nitrosourea by using density functional theory (DFT). Different analyses were performed such as adsorption energy (Eads) studies, frontier molecular orbitals (FMOs), natural bond (NBO), global indices reactivity, UV-Vis electrostatic potential (MEP), non-covalent interaction (NCI), quantum atoms molecules (QTAIM) sensor mechanism. on shows highest values energies with value −59.239, −55.986, −51.019 kcal/mol O/6m-AN, plan/6m-AN, plan/8m-AN respectively. On other hand, complexes show fewer notable presence plan/6m-BN, O/4m-BN, plan/8m-BN that have −11.064, −10.983, −10.064 gap decrease from 4.120 eV 6.493 respectively bare nanocage showing these cages (NUr) detection. FMOs studies reveal among all designed lowest is present O/4m-AN having a 2.913 eV. Moreover, reactivity suggest increase softness 0.2427 0.3433 O/4m-AN. Similarly, also increases 0.1540 cage 0.3012 O/B-BN. Sensitivities NUr O/B-BN, plan/6m-BN 0.896, 0.870, 0.834 0.815 recovery time BN very short 7.53 × 10-12 s O/N-BN. Topological analysis predict nature between AN nanocages. electrical conductivity increased after process. 4.41 1012 S/m due low 2.91 mechanism reflects high narrow gaps. Thus, could be fine candidate delivery vehicle treat cancer.

Language: Английский

Citations

5
Exploring the potential of metalloporphyrin-like C54N4 fullerene (TM-PC60F) nanoclusters as new drug delivery platform for 5-fluorouracil: A DFT and QTAIM study DOI

Lala Adetia Marlina,

Aulia Sukma Hutama, Ihsanul Arief

et al.

Diamond and Related Materials, Journal Year: 2024, Volume and Issue: 147, P. 111267 - 111267

Published: June 5, 2024

Language: Английский

Citations

4
The ability of ZnO and MgO nanocages for adsorption and sensing performance of anticancer drug detection DOI

Mohamed J. Saadh,

Ali B. M. Ali,

Zahraa A. Hanoon

et al.

Journal of Molecular Graphics and Modelling, Journal Year: 2025, Volume and Issue: 137, P. 109003 - 109003

Published: March 4, 2025

Language: Английский

Citations

0
Unveiling the potential of HF and CO molecules adsorption on fluorographene as a gas sensor: DFT insights DOI

A. Toumlilin,

M. Houmad, K. Ribag

et al.

Journal of Physics D Applied Physics, Journal Year: 2025, Volume and Issue: 58(15), P. 155302 - 155302

Published: March 4, 2025

Abstract The adsorption of toxic gases molecules such as HF and CO on functionalized fluorographene is an emerging research frontier. This study pioneers the exploration interactions with material, enabling innovative applications sensors. paper proposes (FG) a potential candidate for gas sensors in order to prevent harmful effects molecules. Thus, using quantum espresso, based density functional theory (DFT) calculations, we focused studying over fluorographene. obtained results revealed that exhibits semiconductor behavior. In addition, characteristics electronic properties, energy, electrical conductivity, charge transfer, sensitivity were investigated. Structural analyses significant changes compared pristine FG. Our reveals preferentially adsorbs molecule than molecule, energy being more energy. surface form physisorption. Furthermore, shows greater (17%) (4%), confirming previous suggesting opens up new prospects application molecule-sensitive materials.

Language: Английский

Citations

0
Highly sensitive anticancer drug sensor based on Al decorated tetragonal boron nitride monolayer: its ‎sensing mechanism by density functional theory calculation DOI

Ayman M. Al-Qaaneh,

Munthar Kadhim Abosaoda,

Prakash Kanjariya

et al.

Colloids and Surfaces A Physicochemical and Engineering Aspects, Journal Year: 2025, Volume and Issue: unknown, P. 136711 - 136711

Published: March 1, 2025

Language: Английский

Citations

0
Investigation of the detection of Thioguanine anti-cancer drug by using of X12O12 (X = mg, Zn) nanocage DOI

Mustafa Habeeb Chyad,

Abdulrahman T. Ahmed,

Gaurav Sanghvi

et al.

Computational and Theoretical Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 115270 - 115270

Published: May 1, 2025

Language: Английский

Citations

0
Derivative of aminoresin as potent anti-virulence agent: Synthesis, spectral (FT-IR, UV, NMR) analysis, molecular docking, effect of polar solvation dynamics, and quantum chemical investigation DOI
Chioma B. Ubah,

N. Mujafarkani,

S. Ambika

et al.

Journal of Molecular Structure, Journal Year: 2023, Volume and Issue: 1295, P. 136744 - 136744

Published: Sept. 30, 2023

Language: Английский

Citations

9
Combined Theoretical and Experimental Investigations: Design, Synthesis, Characterization, and In Vitro Cytotoxic Activity Assessment of a Complex of a Novel Ureacellobiose Drug Carrier with the Anticancer Drug Carmustine DOI Creative Commons
Marta Hoelm, Stanisław Porwański, Paweł Jóźwiak

et al.

Molecules, Journal Year: 2024, Volume and Issue: 29(14), P. 3359 - 3359

Published: July 17, 2024

Drug delivery systems (DDSs) are used to transport drugs which characterized by some pharmaceutical problems the specific target site, enhancing therapeutic efficacy and reducing off-target accumulation in body. In this work, one of recently synthesized molecules, 1,10-

Language: Английский

Citations

2
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 DOI
Michael O. Odey,

Gideon A. Okon,

Abdullah G. Al‐Sehemi

et al.

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

Published: Oct. 18, 2023

Language: Английский

Citations

6
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 DOI Creative Commons
Innocent Benjamin, Hitler Louis, Festus O. Ogungbemiro

et al.

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

Citations

5