A computational study on the mercaptopurine drug interaction with aluminum nitride nanostructures: analyzed by Marcus theory of electron-transfer DOI
Mazin Hadi Kzar,

F. Al-dolaimy,

Khalid Mujasam Batoo

et al.

Journal of Biomolecular Structure and Dynamics, Journal Year: 2023, Volume and Issue: 42(24), P. 13345 - 13353

Published: Nov. 1, 2023

We analyzed the mercaptopurine adsorption on AlN nanostructures consisting of zero-dimensional nanoclusters, one-dimensional nanotubes, and two-dimensional nanosheets using calculations based density functional theory (DFT). The energy, energy band gap, fluctuations in charge transfers, types interactions that take place after is adsorbed have all been calculated DFT. results show MP energies nanoparticles are -4.22, -5.95, -8.70 eV. In this situation, molecules drawn to surface due higher available nanosheet (a process known as chemisorption). Atoms Molecules inquiry was conducted learn more about better comprehend binding properties investigated utilizing mercaptopurine. Our findings indicate mercaptopurine/AlN bonding's electrostatic properties. Additionally, electrical conductivity increases whenever them. This shows might function chemical sensors offer an signal following order sensitivity: > nanotube nanocluster. outcomes has most potential for detection among nanostructures.Communicated by Ramaswamy H. Sarma.

Language: Английский

Toward functionalization of ZnO nanotubes and monolayers with 5-aminolevulinic acid drugs as possible nanocarriers for drug delivery: a DFT based molecular dynamic simulation DOI

Masoumeh Mohammadzaheri,

Saeed Jamehbozorgi, Masoud Darvish Ganji

et al.

Physical Chemistry Chemical Physics, Journal Year: 2023, Volume and Issue: 25(32), P. 21492 - 21508

Published: Jan. 1, 2023

We have investigated the interactions between a 5-aminolevulinic acid (ALA) drug and ZnO nanostructures including monolayers nanotubes (ZnONTs) using density functional theory (DFT) calculations. In context of dispersion corrected Perdew-Burke-Ernzerhof (PBE) approach, energetics, charge transfer, electronic structure equilibrium geometries been estimated. As ALA is adsorbed onto/into ZnONTs on monolayer with interaction energies (Eint) -2.55/-2.75 eV -2.51 eV, respectively, calculated Eint values bonding distances (∼2 Å) reveal that type chemisorption. The showed promising performance in functionalization, taking into account energy values. band gap almost remains unchanged for both substrates under consideration after adsorption, semiconductor properties are preserved, according to analyzed states (DOSs) spectra. nature ALA-ZnO atom molecule (AIM) analysis was found be polar attraction partial covalent O Zn. Our DFT based molecular dynamic (MD) simulation results demonstrate that, aqueous solution, moves toward interior sidewall nanosheet surface binds Zn through its (carbonyl/hydroxyl groups) N atoms hydroxyl H dissociated surface. However, case adsorption onto outer ZnONTs, only carbonyl groups bind undestroyed during adsorption. current findings shed light adsorption/encapsulation behavior on/into nanostructures, which may encourage further use ZnO-based nanomaterials field delivery bio-functionalized nanomaterials.

Language: Английский

Citations

82
Observations into the reactivity, docking, DFT, and MD simulations of fludarabine and clofarabine in various solvents DOI
G. Venkatesh, Sheik Haseena, Jamelah S. Al‐Otaibi

et al.

Journal of Molecular Liquids, Journal Year: 2023, Volume and Issue: 383, P. 122076 - 122076

Published: May 15, 2023

Language: Английский

Citations

36
Nanocluster-Based Computational Creation of a Potential Carrier for Chemotherapeutic Antibacterial Drugs DOI
Ali Abdullah Issa,

Alyaa A. Alkhafaji,

Farah Shamil Abdulwahid

et al.

Journal of Inorganic and Organometallic Polymers and Materials, Journal Year: 2024, Volume and Issue: 34(10), P. 4713 - 4728

Published: May 22, 2024

Language: Английский

Citations

10
Computer-aided nanodrug discovery: recent progress and future prospects DOI Creative Commons
Jia‐Jia Zheng, Qiao-Zhi Li, Zhenzhen Wang

et al.

Chemical Society Reviews, Journal Year: 2024, Volume and Issue: 53(18), P. 9059 - 9132

Published: Jan. 1, 2024

Nanodrugs, which utilise nanomaterials in disease prevention and therapy, have attracted considerable interest since their initial conceptualisation the 1990s. Substantial efforts been made to develop nanodrugs for overcoming limitations of conventional drugs, such as low targeting efficacy, high dosage toxicity, potential drug resistance. Despite significant progress that has nanodrug discovery, precise design or screening with desired biomedical functions prior experimentation remains a challenge. This is particularly case regard personalised precision nanodrugs, require simultaneous optimisation structures, compositions, surface functionalities nanodrugs. The development powerful computer clusters algorithms it possible overcome this challenge through

Language: Английский

Citations

10
In silico discovery of potent inhibitors against monkeypox’s major structural proteins DOI
Kiran Bharat Lokhande, Ashish Shrivastava, Ashutosh Singh

et al.

Journal of Biomolecular Structure and Dynamics, Journal Year: 2023, Volume and Issue: 41(23), P. 14259 - 14274

Published: Feb. 25, 2023

Monkeypox virus (MPXV) outbreak in non-endemic countries is a worldwide public health emergency. An enveloped double-stranded DNA belongs to the genus Orth poxvirus. A viral zoonotic infection known as monkeypox has been serious risk health, especially Africa. However, it recently spread other continents, so might soon become problem. There an increased of transmission because there lack effective treatment that cures disease. To stop multi-country from spreading, important discover medications urgently. The objective current study swiftly find new treatments for using advanced computational approaches. By investigating five potential MPXV targets (DNA ligase, Palmytilated Extracellular Enveloped Virus (EEV) membrane protein, Scaffold protein D13, Thymidylate Kinase, and Viral core cysteine proteinase), this research was carried out cutting-edge techniques against human infection. Here we present accurate 3D structures their binding cavities selected with higher confidence AlphaFold 2 SiteMap analysis. Molecular docking MD simulation analysis revealed top lead compounds affinity stability toward targets. Binding free energy calculations essential dynamics supports finding. utilizing virtual screening drug repurposing approach reported are beneficial medical scientists experimental biologists development MPXV.

Language: Английский

Citations

20
Fabrication of MoS2/Bi2S3 heterostructure for photocatalytic degradation of Metronidazole and Cefalexin and antibacterial applications under NIR light: experimental and theoretical approach DOI
Hoda Pasdar, Narges Elmi Fard, Mahyar Rezvani

et al.

Applied Physics A, Journal Year: 2023, Volume and Issue: 129(5)

Published: April 26, 2023

Language: Английский

Citations

20
Anticancer drugs delivery and adsorption computations in pure and Stone–Wales defect armchair graphene nanoribbons DOI

Alaa M. Khudhair,

Ali Ben Ahmed

Optical and Quantum Electronics, Journal Year: 2023, Volume and Issue: 55(9)

Published: June 30, 2023

Language: Английский

Citations

15
Antibacterial potential of Propolis: molecular docking, simulation and toxicity analysis DOI Creative Commons
Shabana Islam, Erum Akbar Hussain, Shahida Shujaat

et al.

AMB Express, Journal Year: 2024, Volume and Issue: 14(1)

Published: July 16, 2024

The issue of antibiotic resistance in pathogenic microbes is a global concern. This study was aimed to explore silico and vitro analysis the antibacterial efficacy different natural ligands against bacterial activity. included were Propolis Neoflavanoide 1, Carvacrol, Cinnamaldehyde, Thymol, p-benzoquinone, Ciprofloxacin (standard drug S*). outcomes molecular docking revealed that Neoflavaniode-1 showed highly significant binding energy - 7.1 7.2 kcal/mol for two gram-positive bacteria, as compared gram-negative bacteria. All demonstrated acute toxicity (oral, dermal), except 1 S* drugs, with confidence score range 50-60%. Using dynamic simulation approach, we investigated Neoflavaniode-1's potential therapeutic use more detail. An MD lasting 100 ns performed using Desmond Simulation software examine conformational stability steady state protein molecule complexes. Additionally, studies confirmed antimicrobial activity Neoflavaniode by increasing zone inhibition Gram-positive p < 0.005 promising through robust analyses, minimal toxicity, activity, suggesting its viable alternative combat resistance.

Language: Английский

Citations

6
Chitosan derivatives as surfactant carriers for enhanced oil recovery – Experimental and molecular dynamic evaluations of polymer-surfactant interactions DOI
Agatha Densy dos Santos Francisco,

Kelly C.B. Maia,

José Guilherme Vieira Moura

et al.

Colloids and Surfaces A Physicochemical and Engineering Aspects, Journal Year: 2023, Volume and Issue: 671, P. 131644 - 131644

Published: May 15, 2023

Language: Английский

Citations

13
CO2 Capture by Metal-Decorated Silicon Carbide Nanotubes DOI
Ram Sevak Singh

Silicon, Journal Year: 2023, Volume and Issue: 15(10), P. 4501 - 4511

Published: March 3, 2023

Language: Английский

Citations

11