Polypyridyl Coordinated Re(I) complexes for human tenascin-C (TNC) as an Antibreast Cancer Agent: An Intuition from Molecular Modeling and Simulations DOI
Lehlohonolo Moherane, Hitler Louis,

Ernest E. Ekereke

et al.

Polycyclic aromatic compounds, Journal Year: 2023, Volume and Issue: 44(2), P. 1221 - 1237

Published: March 20, 2023

Breast cancer continues to be the biggest cause of mortality for women worldwide, taking lives millions each year. As a result, scientists are now exploring possibility metal-based complexes as anticancer therapies. Notwithstanding, polypyridyl coordinated Re(I) have demonstrated tremendous promise cancer-fighting medications. Therefore, intent this research is investigate theoretically spectral properties, compute density functional theory (DFT), and simulate molecular docking containing functionalized 2,2′-bipyridine N,N′-donor bidentate ligands: 5,5′-DiMBpy in (1a), 4,4′-DiMBpy (2a), 4,4′-DiMoxBp (3a) therapy application. Intriguingly, complex Re(2a) achieved greatest MolDock score H-bond energy following interactions with target receptors utilized, followed by Re(1a) Re(3), respectively. Thus elucidating studied compounds efficient mitigation breast cancer.

Language: Английский

Systematic exo-endo encapsulation of hydroxyurea (HU) by Cu, Ag, and Au-doped gallium nitride nanotubes (GaNNT) for smart therapeutic delivery DOI
Hitler Louis,

E Mbim,

Gideon A. Okon

et al.

Computers in Biology and Medicine, Journal Year: 2023, Volume and Issue: 161, P. 106934 - 106934

Published: May 11, 2023

Language: Английский

Citations

10
Metals (Cu, Ag, Au) encapsulated gallium nitride nanotubes (GaNNTs) as sensors for hexabromodiphenyl ether (HBDE) emerging organic pollutant: A computational study DOI Creative Commons
Festus O. Ogungbemiro, Hitler Louis, Innocent Benjamin

et al.

Journal of Saudi Chemical Society, Journal Year: 2023, Volume and Issue: 27(4), P. 101667 - 101667

Published: June 1, 2023

This study is aimed at investigating the potential of transition metals (Cu, Ag, Au) doped gallium nitride nanotubes (GaNNTs) as sensor materials for enhanced detection hexabromodiphenyl ether (HBDE) an emerging organic pollutant that has been linked to several health problems, including developmental and neurological disorders, hormonal imbalances, cancer. Using density functional theory (DFT) method B3LYP-D3(BJ)/def2SVP level theory, pristine metal (Ag, Au, Cu) (GaNNT) nanotube sense detect HBDE was evaluated. The interaction on surface evaluated two sites, bromine (Br) oxygen (O) sites evaluate best conformation adsorption. results showed Br site preferred adsorption with binding energies −43.926 kcal/mol, kcal/mol −31.376 [email protected], protected] respectively. mechanism found be chemisorption doping GaNNT enhance conductivity sensitivity towards adsorbent. result thermodynamic assay also affirmed spontaneous favorable nature Overall, various analysis considered so far, points functionalized could used HBDE.

Language: Английский

Citations

9
Beryllium oxide (Be12O12) as a nanocarrier for cisplatin anticancer drug and some of its analogs: A DFT investigation DOI
Mahmoud A. A. Ibrahim,

Aya H.H. Mahmoud,

Al‐shimaa S. M. Rady

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1315, P. 138995 - 138995

Published: June 11, 2024

Language: Английский

Citations

3
Enhancement of the electronic and optical properties of superalkali metal adsorbed Al10N10 nanocage DOI
Shradha Lakhera, Meenakshi Rana,

Vivek Dhuliya

et al.

Materials Science in Semiconductor Processing, Journal Year: 2024, Volume and Issue: 185, P. 108882 - 108882

Published: Sept. 6, 2024

Language: Английский

Citations

3
Polypyridyl Coordinated Re(I) complexes for human tenascin-C (TNC) as an Antibreast Cancer Agent: An Intuition from Molecular Modeling and Simulations DOI
Lehlohonolo Moherane, Hitler Louis,

Ernest E. Ekereke

et al.

Polycyclic aromatic compounds, Journal Year: 2023, Volume and Issue: 44(2), P. 1221 - 1237

Published: March 20, 2023

Breast cancer continues to be the biggest cause of mortality for women worldwide, taking lives millions each year. As a result, scientists are now exploring possibility metal-based complexes as anticancer therapies. Notwithstanding, polypyridyl coordinated Re(I) have demonstrated tremendous promise cancer-fighting medications. Therefore, intent this research is investigate theoretically spectral properties, compute density functional theory (DFT), and simulate molecular docking containing functionalized 2,2′-bipyridine N,N′-donor bidentate ligands: 5,5′-DiMBpy in (1a), 4,4′-DiMBpy (2a), 4,4′-DiMoxBp (3a) therapy application. Intriguingly, complex Re(2a) achieved greatest MolDock score H-bond energy following interactions with target receptors utilized, followed by Re(1a) Re(3), respectively. Thus elucidating studied compounds efficient mitigation breast cancer.

Language: Английский

Citations

9