Metal–Metalloid Modified C36 Fullerene: A Dual Role in Drug Delivery and Sensing for Anticancer Chlormethine Explored through DFT and MD Simulations DOI Creative Commons
Sourav Kanti Jana,

Namrata A. Tukadiya,

Adisak Boonchun

et al.

ACS Omega, Journal Year: 2024, Volume and Issue: 9(50), P. 49786 - 49803

Published: Dec. 2, 2024

Spurred by the latest developments and growing utilization of zero-dimensional (0D) drug delivery sensors, this investigation examines possibilities 0D C36 fullerene for detection anticancer chlormethine (CHL), overabundance which poses a significant threat to living organisms. This study employs density functional theory ab initio molecular dynamics (AIMD) simulations evaluate gain insights into interaction mechanisms between pristine fullerene, metal–metalloid (MM)-modified (with Al, Fe, B), CHL. It is observed that in gas phase, CHL molecule adsorbs onto fullerenes following order: B–C36 > Fe–C36 Al–C36 C36. However, when considering solvent effect, adsorption energy on increases, indicating chemisorption behavior. implies could be promising candidate applications, particularly drug. In contrast, decreases with presence solvent, resulting intermediate physisorption. Due its minimal recovery time, excellent sensing response, physisorption, shorter interatomic distance compared fullerenes, well-suited as sensor AIMD demonstrate B–C36/CHL Fe–C36/CHL complexes are well-equilibrated highly stable aqueous phase at 300 310 K respectively, no evidence bond breakage or formation. The structural stability observed, even temperature fluctuations, indicates electrostatic interactions robust enough maintain cohesion fragments.

Language: Английский

A Comparative DFT Investigation of the Adsorption of Temozolomide Anticancer Drug over Beryllium Oxide and Boron Nitride Nanocarriers DOI Creative Commons
Mahmoud A. A. Ibrahim, Al‐shimaa S. M. Rady, Peter A. Sidhom

et al.

ACS Omega, Journal Year: 2024, Volume and Issue: 9(23), P. 25203 - 25214

Published: May 30, 2024

Herein, attempts were made to explore the adsorption prospective of beryllium oxide (Be12O12) and boron nitride (B12N12) nanocarriers toward temozolomide (TMZ) anticancer drug. A systematic investigation TMZ over was performed by using quantum chemical density functional theory (DFT). The favorability Be12O12 B12N12 loading investigated through A↔D configurations. Substantial energetic features proposed configurations confirmed negative (Eads) energy values up −30.47 −26.94 kcal/mol for TMZ•••Be12O12 •••B12N12 complexes within configuration A, respectively. As per SAPT results, dominant contribution beyond studied adsorptions found electrostatic forces (Eelst = −100.21 −63.60 TMZ•••B12N12 •••Be12O12 respectively). a result adsorption, changes in molecular orbitals followed alterations global reactivity descriptors observed. Various intermolecular interactions assessed QTAIM analysis. Notably, favorable process also observed under effect water with (Eadssolvent) reaching −28.05 −22.26 drug efficiency further examined analyzing IR Raman spectra. From sustained delivery point view, release pattern from nanocarrier surface recovery time calculations. Additionally, significant role doping heavy atoms (i.e., MgBe11O12 AlB11N12) on compared pure analogs B12N12). obtained data thermodynamic calculations highlighted that doped spontaneous exothermic. emerging findings provide theoretical base future works related applications process, especially

Language: Английский

Citations

6
Quantum Oncology DOI Creative Commons
Bruno F. E. Matarèse, Arnie Purushotham

Quantum Reports, Journal Year: 2025, Volume and Issue: 7(1), P. 9 - 9

Published: Feb. 18, 2025

Quantum core technologies (computing, sensing, imaging, communication) hold immense promise for revolutionizing cancer care. This paper explores their distinct capabilities in early-stage diagnosis, improved clinical workflows, drug discovery, and personalized treatment. By overcoming challenges such as infrastructure ethical considerations, these processes can unlock faster diagnoses, optimize therapies, enhance patient outcomes.

Language: Английский

Citations

0
Site-specific drug delivery: Molecular insights into the pH-dependent dissociation of carbon dot-carnosine peptide conjugates via DFT studies DOI

Damith Perera,

Murthi S. Kandanapitiye, Muhammad Raziq Rahimi Kooh

et al.

Journal of Molecular Liquids, Journal Year: 2025, Volume and Issue: unknown, P. 127186 - 127186

Published: Feb. 1, 2025

Language: Английский

Citations

0
Interaction of tautomers of doxorubicin with guanine-cytosine base pair: a density functional theory study DOI
Angarag Kashyap,

Keka Basu Choudhury,

Pradyumna Mazumdar

et al.

Journal of Molecular Modeling, Journal Year: 2025, Volume and Issue: 31(4)

Published: March 3, 2025

Language: Английский

Citations

0
Adsorption and gas sensing performances of pristine and Ni-decorated fullerene/inorganic fullerene-like nanocages X12Y12 (X = Al, B and Y = N, P) nanocages toward CO and NO gases: DFT investigations DOI
Azizah A. Algreiby,

Safaa Abdel Aal Abdelrazik

Structural Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: March 13, 2025

Language: Английский

Citations

0
DFT investigation on the application of a thiol-protected gold cluster Au12(SCH3)9+ toward adsorption of temozolomide DOI

Hai-Di Ma,

Jiayuan Liu, Weihong Chen

et al.

Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: 406, P. 125124 - 125124

Published: May 25, 2024

Language: Английский

Citations

1
DFT investigation of the adsorption and sensing ability of pure, Al and Ca-doped B12N12 nanocages toward thalidomide drug DOI

Gaëlle Jouonang Létché,

Aymard Didier Tamafo Fouégué,

Vincent de Paul Zoua

et al.

Materials Science in Semiconductor Processing, Journal Year: 2024, Volume and Issue: 185, P. 108980 - 108980

Published: Oct. 5, 2024

Language: Английский

Citations

1
Pristine and Si-doped fullerene-C24 as a novel nanosorbent for the adsorption and removal of primidone from wastewater: A DFT study DOI
Ahmad J. Obaidullah, Adel Alhowyan, Wael A. Mahdi

et al.

Diamond and Related Materials, Journal Year: 2024, Volume and Issue: unknown, P. 111915 - 111915

Published: Dec. 1, 2024

Language: Английский

Citations

0
Metal–Metalloid Modified C36 Fullerene: A Dual Role in Drug Delivery and Sensing for Anticancer Chlormethine Explored through DFT and MD Simulations DOI Creative Commons
Sourav Kanti Jana,

Namrata A. Tukadiya,

Adisak Boonchun

et al.

ACS Omega, Journal Year: 2024, Volume and Issue: 9(50), P. 49786 - 49803

Published: Dec. 2, 2024

Spurred by the latest developments and growing utilization of zero-dimensional (0D) drug delivery sensors, this investigation examines possibilities 0D C36 fullerene for detection anticancer chlormethine (CHL), overabundance which poses a significant threat to living organisms. This study employs density functional theory ab initio molecular dynamics (AIMD) simulations evaluate gain insights into interaction mechanisms between pristine fullerene, metal–metalloid (MM)-modified (with Al, Fe, B), CHL. It is observed that in gas phase, CHL molecule adsorbs onto fullerenes following order: B–C36 > Fe–C36 Al–C36 C36. However, when considering solvent effect, adsorption energy on increases, indicating chemisorption behavior. implies could be promising candidate applications, particularly drug. In contrast, decreases with presence solvent, resulting intermediate physisorption. Due its minimal recovery time, excellent sensing response, physisorption, shorter interatomic distance compared fullerenes, well-suited as sensor AIMD demonstrate B–C36/CHL Fe–C36/CHL complexes are well-equilibrated highly stable aqueous phase at 300 310 K respectively, no evidence bond breakage or formation. The structural stability observed, even temperature fluctuations, indicates electrostatic interactions robust enough maintain cohesion fragments.

Language: Английский

Citations

0