Capacities of metal-doped nanocages for flutamide and cyclophosphamide delivery as anticancer drug DOI

Farag M. A. Altalbawy,

Irwanjot Kaur,

Abhishek Kumar

et al.

Journal of Molecular Modeling, Journal Year: 2024, Volume and Issue: 31(1)

Published: Dec. 5, 2024

Language: Английский

Drug delivery potential of γ-graphyne, 6,6,12-graphyne and γ-graphdiyne for 5-Fluorouracil: insights from DFT calculations DOI
Anushree Maurya, Anil Mishra,

Jayant Srivastava

et al.

Composite Interfaces, Journal Year: 2025, Volume and Issue: unknown, P. 1 - 21

Published: Jan. 31, 2025

Language: Английский

Citations

3
Quantum chemical insights into the adsorption performance of pristine and M-encapsulated (M = Li, Na, K) B12N12 nanocages toward ciprofloxacin, levofloxacin, moxifloxacin, delafloxacin and ofloxacin antibiotics DOI

Zahra Mashak Shabavi,

Ehsan Shakerzadeh, Tarun Yadav

et al.

Diamond and Related Materials, Journal Year: 2024, Volume and Issue: 148, P. 111463 - 111463

Published: Aug. 2, 2024

Language: Английский

Citations

7
Computational analysis of clindamycin-loaded PLGA and Gly-PLGA carriers in order to enhance drug delivery efficiency using DFT and MD simulation DOI
Mohammed Fareed Felemban,

Shaimaa Mohammed Al Harthi,

Abdulrahman Alzahrani

et al.

Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: 403, P. 124669 - 124669

Published: April 6, 2024

Language: Английский

Citations

5
Nanoring interactions with bio-relevant molecule: A quantum chemical approach to C18 and B9N9 systems DOI

A.K. Vishwkarma,

Tarun Yadav, Ehsan Shakerzadeh

et al.

Journal of Molecular Graphics and Modelling, Journal Year: 2025, Volume and Issue: 136, P. 108949 - 108949

Published: Jan. 8, 2025

Language: Английский

Citations

0
A comparative DFT study of the interaction between Au-functionalized MoS2 and WSe2 monolayers and mercaptopyridine drugs: Applications to efficient drug delivery DOI

Laith Yassen Qasse,

Farag M. A. Altalbawy, Suhas Ballal

et al.

Computational and Theoretical Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 115078 - 115078

Published: Jan. 1, 2025

Language: Английский

Citations

0
Theoretical exploration of fullerene-based X-Y@C80 (X = in, Sb, Te) nanomaterials as sensors for Thioguanine DOI
Idongesit J. Mbonu,

Peter O. Ajala,

Chidiogo Rita Okonkwo

et al.

Diamond and Related Materials, Journal Year: 2025, Volume and Issue: unknown, P. 112012 - 112012

Published: Feb. 1, 2025

Language: Английский

Citations

0
Adsorption of Thiotepa on B12N12, Mg12O12, and Si12C12 Fullerene-like Cages: A DFT Study DOI Creative Commons
Mahboubeh Pishnamazi,

Majed Ahmed Algarni,

Abdullah A. Alshehri

et al.

Case Studies in Thermal Engineering, Journal Year: 2024, Volume and Issue: unknown, P. 105363 - 105363

Published: Oct. 1, 2024

Language: Английский

Citations

2
Bond Force Constants and Bulk Modulus of Strongest Boron Nitride Fullerenes DOI
Jorge A. Tapia,

C. Villanueva,

R. Peón-Escalante

et al.

Advanced Theory and Simulations, Journal Year: 2024, Volume and Issue: 7(9)

Published: June 25, 2024

Abstract For the first time, dedicated stretching bond force constant ( k r ), and bulk modulus () of small boron nitride fullerenes (BNFLs) or B x N cages = 12, 16, 20, 24, 36) are determined using density functional theory (DFT). The results indicate that for set selected BNFLs, their values found to be within ranges 5.139–5.738 mdyn Å −1 0.645–1.217 TPa respectively. behavior mechanical properties BNFLs shows increase larger whereas predicted with decreased BNFL diameters. It is notable find some these magnitudes greater than those reported carbon nanostructures. by DFT can used as an input structural models describe elastic contributing understanding potentiating applications in various areas nanotechnology.

Language: Английский

Citations

1
Exploring the interaction of Cu-modified B12N12 nanocages for Favipiravir drug delivery using density functional theory study DOI
M. A. Matin, Joyanta K. Saha, Tapas Debnath

et al.

Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: unknown, P. 125999 - 125999

Published: Sept. 1, 2024

Language: Английский

Citations

1
Understanding the adsorption performance of hetero-nanocages (C12–B6N6, C12–Al6N6, and B6N6–Al6N6) towards hydroxyurea anticancer drug: a comprehensive study using DFT DOI Creative Commons

Mithila Roy Swarna,

Mehedi Hasan Opi,

Tanvir Ahmed

et al.

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

Published: Jan. 1, 2024

Cancer is a paramount health challenge to global health, which forms tumors that can invade nearby tissues and spread neighboring cells. Recently, nanotechnology has been used control the growth of cancer, in anticancer drugs are delivered cancerous cells

Language: Английский

Citations

1