The iron group transition-metal (Fe, Ru, Os) coordination of Se-doped graphitic carbon (Se@g-C3N4) nanostructures for the smart therapeutic delivery of zidovudine (ZVD) as an antiretroviral drug: a theoretical calculation perspective DOI Creative Commons

F Nelson,

Hitler Louis, Innocent Benjamin

et al.

RSC Advances, Journal Year: 2023, Volume and Issue: 13(48), P. 34078 - 34096

Published: Jan. 1, 2023

This study employed density functional theory (DFT) computational techniques at the ωB97XD/def2svp level of to comprehensively explore electronic behavior Fe-group transition metal (Fe, Ru, Os) coordination Se-doped graphitic carbon (Se@g-C3N4) nanosystems in smart delivery zidovudine (ZVD), an antiretroviral drug. The HOMO-LUMO results interactions show a general reduction energy gap values across all complexes following order: ZVD_Se@C3N4 < ZVD_Ru_Se@C3N4 ZVD_Fe_Se@C3N4 ZVD_Os_Se@C3N4. exhibits smallest post-interaction band 3.783 eV, while ZVD_Os_Se@C3N4 presents highest 5.438 eV. Results from corrected adsorption (BSSE) revealed that Os_Se@C3N4 and Ru_Se@C3N4 demonstrated more negative energies -2.67 -2.701 respectively, pointing favorable interaction between ZVD these systems, thus potentially enhancing drug efficiency. investigation into release mechanism adsorbents involved comprehensive examination dipole moment influence pH, shedding light on controlled ZVD. Additionally, investigating decomposition analysis (EDA) exhibited same total -787.7 kJ mol-1. intriguing similarity their levels suggested stability was governed by factors beyond reactivity, possibly due intricate orbital interactions. Furthermore, analyzing bond dissociation showed systems enthalpy values, indicating were exothermic both surface levels, suggesting processes emitted heat, contributing surrounding thermal energy.

Language: Английский

Li-decorated B12C6N6 hybrid nanocage for sensing Cl2, COCl2, H2S and NH3 gas molecules DOI
Mohsen Doust Mohammadi,

Unnati Jethawa,

Ajay Chaudhari

et al.

Colloids and Surfaces A Physicochemical and Engineering Aspects, Journal Year: 2024, Volume and Issue: 699, P. 134641 - 134641

Published: Oct. 1, 2024

Language: Английский

Citations

3
Single metal-doped silicon (Si59X; X = Nb, Mo, Y, Zr) nanostructured as nanosensors for N-Nitrosodimethylamine (NDMA) pollutant: Intuition from computational study DOI
Ernest C. Agwamba, Gideon E. Mathias, Hitler Louis

et al.

Materials Today Communications, Journal Year: 2023, Volume and Issue: 35, P. 106173 - 106173

Published: May 25, 2023

Language: Английский

Citations

8
Revealing the effect of Co/Cu (d7/d9) cationic doping on an electronic acceptor ZnO nanocage surface for the adsorption of citric acid, vinyl alcohol, and sulfamethoxazole ligands: DFT-D3, QTAIM, IGM-NCI, and MD analysis DOI
Bouzid Gassoumi, Amira Mahmoud, Samia Nasr

et al.

Materials Chemistry and Physics, Journal Year: 2023, Volume and Issue: 309, P. 128364 - 128364

Published: Aug. 28, 2023

Language: Английский

Citations

7
Isolation, vibrational analysis, quantum chemical studies, nature of bonding, and molecular docking studies of triterpenoid isolates from Ganoderma lucidum as potent typhoid fever agent DOI
Emmanuel Orok Duke, Daniel Oche, Ini Ubi Bassey

et al.

Journal of the Indian Chemical Society, Journal Year: 2023, Volume and Issue: 100(8), P. 101065 - 101065

Published: July 15, 2023

Language: Английский

Citations

6
The iron group transition-metal (Fe, Ru, Os) coordination of Se-doped graphitic carbon (Se@g-C3N4) nanostructures for the smart therapeutic delivery of zidovudine (ZVD) as an antiretroviral drug: a theoretical calculation perspective DOI Creative Commons

F Nelson,

Hitler Louis, Innocent Benjamin

et al.

RSC Advances, Journal Year: 2023, Volume and Issue: 13(48), P. 34078 - 34096

Published: Jan. 1, 2023

This study employed density functional theory (DFT) computational techniques at the ωB97XD/def2svp level of to comprehensively explore electronic behavior Fe-group transition metal (Fe, Ru, Os) coordination Se-doped graphitic carbon (Se@g-C3N4) nanosystems in smart delivery zidovudine (ZVD), an antiretroviral drug. The HOMO-LUMO results interactions show a general reduction energy gap values across all complexes following order: ZVD_Se@C3N4 < ZVD_Ru_Se@C3N4 ZVD_Fe_Se@C3N4 ZVD_Os_Se@C3N4. exhibits smallest post-interaction band 3.783 eV, while ZVD_Os_Se@C3N4 presents highest 5.438 eV. Results from corrected adsorption (BSSE) revealed that Os_Se@C3N4 and Ru_Se@C3N4 demonstrated more negative energies -2.67 -2.701 respectively, pointing favorable interaction between ZVD these systems, thus potentially enhancing drug efficiency. investigation into release mechanism adsorbents involved comprehensive examination dipole moment influence pH, shedding light on controlled ZVD. Additionally, investigating decomposition analysis (EDA) exhibited same total -787.7 kJ mol-1. intriguing similarity their levels suggested stability was governed by factors beyond reactivity, possibly due intricate orbital interactions. Furthermore, analyzing bond dissociation showed systems enthalpy values, indicating were exothermic both surface levels, suggesting processes emitted heat, contributing surrounding thermal energy.

Language: Английский

Citations

6