dc.contributor.authors |
Afzal, Qaba Qusain; Rafique, Javeria; Jaffar, Kinza; Perveen, Mehvish; Iqbal, Javed; Al-Buriahi, M. S.; Alomairy, Sultan; Alrowaili, Z. A.; Somaily, H. H. |
|
dc.date.accessioned |
2022-12-20T13:25:21Z |
|
dc.date.available |
2022-12-20T13:25:21Z |
|
dc.date.issued |
2022 |
|
dc.identifier.issn |
2210-271X |
|
dc.identifier.uri |
http://dx.doi.org/10.1016/j.comptc.2021.113584 |
|
dc.identifier.uri |
https://hdl.handle.net/20.500.12619/99301 |
|
dc.description |
Bu yayının lisans anlaşması koşulları tam metin açık erişimine izin vermemektedir. |
|
dc.description.abstract |
2D nanocarriers particularly graphitic carbon nitride (g-C3N4) have shown its momentum in nanomedicine to augment the efficacy and safety of pharmaceutical drugs owing to its excellent compatibility and nontoxic nature. In current study, DFT/TD-DFT evaluation is performed for a cardiovascular drug levosimendan, g-C3N4 carrier and their complex g-C3N4-levosimendan at CAMB3LYP/6-31G (++) ** with a high precision of 0.1 eV in charge transfer. To study the nature of the complex different parameters such as non-covalent interaction analysis, density of states, charge decomposition analysis, natural bonding orbital analysis, electrostatic potential and UV-Visible spectra are investigated. The BSSE corrected adsorption energy of complex has confirmed an exothermic reaction indicating successful adsorption of levosimendan on g-C3N4 while solvation energy has described a good solubility index and stability for the complex. All the chemical reactivity parameters indicate a favorable complex having a potential of preferential targeting to the heart tissue. Dipole moment shows a significant increase for complex indicating its high solubility in water while NBO studies has signified the more pronounced interactions where the E value is larger for levosimendan and g-C3N4 which is further supported by ELF and ESP plots. Moreover, less distortion of bonds has been seen with +1 and -1 charges on the surface of g-C3N4-levosimendan-complex. PET based on electron-hole theory specifies g-C3N4 as a chelator while levosimendan as a fluorophore in the g-C3N4-levosimendan complex (also confirmed by UV-Visible results). All the results are in a good support of the complex which signify that g-C3N4 offers an excellent route of administration for levosimendan and has a potential to spark active research in nanomedicine particularly in targeted drug delivery systems. |
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dc.language |
English |
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dc.language.iso |
eng |
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dc.relation.isversionof |
10.1016/j.comptc.2021.113584 |
|
dc.subject |
Chemistry |
|
dc.subject |
Graphitic carbon nitride |
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dc.subject |
Levosimendan (Simdax) |
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dc.subject |
PET |
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dc.subject |
NBO |
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dc.subject |
Targeted drug delivery |
|
dc.title |
DFT study of 2D graphitic carbon nitride based preferential targeted delivery of levosimendan, a cardiovascular drug |
|
dc.contributor.authorID |
iqbal, javed/0000-0003-0598-8401 |
|
dc.contributor.authorID |
Somaily, Hamoud/0000-0002-1441-3493 |
|
dc.contributor.authorID |
Alrowaili, Ziyad Awadh/0000-0001-9767-7656 |
|
dc.identifier.volume |
1209 |
|
dc.relation.journal |
COMPUTATIONAL AND THEORETICAL CHEMISTRY |
|
dc.identifier.doi |
10.1016/j.comptc.2021.113584 |
|
dc.identifier.eissn |
1872-7999 |
|
dc.contributor.author |
Afzal, Qaba Qusain |
|
dc.contributor.author |
Rafique, Javeria |
|
dc.contributor.author |
Jaffar, Kinza |
|
dc.contributor.author |
Perveen, Mehvish |
|
dc.contributor.author |
Iqbal, Javed |
|
dc.contributor.author |
Al-Buriahi, M. S. |
|
dc.contributor.author |
Alomairy, Sultan |
|
dc.contributor.author |
Alrowaili, Z. A. |
|
dc.contributor.author |
Somaily, H. H. |
|
dc.relation.publicationcategory |
Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı |
|