(E)-2-((3-Nitrophenyl)Diazenyl)-3-Oxo-3-Phenylpropanal: Experimental, DFT Studies, and Molecular Docking Investigations

Agwamba, Ernest C.; Louis, Hitler; Benjamin, Innocent; Apebende, Chioma G.; Unimuke, Tomsmith O.; Edet, Henry O.; Udoikono, Akaninyene D.; Nwagu, Adanna D.; Adeyinka, Adedapo S.

doi:10.1007/s42250-022-00468-4

Cited by 27 publications

(13 citation statements)

References 54 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Density of states (DOS) is essentially the number of different states at a particular energy level that electrons are allowed to occupy. , Here, the total density of states (TDOS) and partial density of states (PDOS) were calculated and are plotted as shown in Figure . PDOS is employed in the determination of molecular orbital contributions, and it showcases majorly the composition of the fragment orbitals, while TDOS is important in the tracking of changes in the band gap.…”

Section: Resultsmentioning

confidence: 99%

See 1 more Smart Citation

Heteroatom (B, N, P, and S)-Doped Cyclodextrin as a Hydroxyurea (HU) Drug Nanocarrier: A Computational Approach

et al. 2023

Self Cite

View full text Add to dashboard Cite

Theoretical examination of hydroxyurea adsorption capabilities toward the cyclodextrin surface for proper drug delivery systems was carried out utilizing DFT simulations. The study aims to assess the efficacy of doped cyclodextrin (doped with boron, nitrogen, phosphorus, and sulfur atoms) in increasing its stability and efficiency in intermolecular interactions, hence facilitating optimal drug delivery. The adsorption energies were found to follow a decreasing order of B

show abstract

Section: Resultsmentioning

confidence: 99%

“…Density of states (DOS) is essentially the number of different states at a particular energy level that electrons are allowed to occupy. 54,55 Here, the total density of states (TDOS) and partial density of states (PDOS) were calculated and are plotted as shown in Figure 5. PDOS is Table 6.…”

Section: Quantum Theory Of Atoms In Molecules (Qtaim) Analysismentioning

confidence: 99%

Heteroatom (B, N, P, and S)-Doped Cyclodextrin as a Hydroxyurea (HU) Drug Nanocarrier: A Computational Approach

et al. 2023

Self Cite

View full text Add to dashboard Cite

show abstract

“…According to the literature review, [47–49] the chemical hardness of species indicates the specie strength to resists deformation while the softness indicates the ease at which the specie can be deformed [50] . The hardness and softness could also be related to the energy in that specie with large energy gap which are said to be chemically hard species while those with lesser energy gaps are said to be chemically soft.…”

Section: Resultsmentioning

confidence: 99%

“…Furthermore, the energy gap of BGN@C 60 and MET@C 60 was computed to be 4.4115 eV and 4.4074 eV respectively, the decrease in energy gap that occurs in all the interactions simply signifies an increase in conductivity and instability of the complex. According to the literature review, [47][48][49] the chemical hardness of species indicates the specie strength to resists deformation while the softness indicates the ease at which the specie can be deformed. [50] The hardness and softness could also be related to the energy in that specie with large energy gap which are said to be chemically hard species while those with lesser energy gaps are said to be chemically soft.…”

Section: Chemistryselectmentioning

confidence: 99%

Modelling of Tungsten (C₅₉W), Osmium (C₅₉O_s), and Platinum (C₅₉Pt) Doped Fullerenes for Drug Delivery of Biguanides (BNG) and Metformin (MET): DFT Perspective

et al. 2023

Self Cite

View full text Add to dashboard Cite

Owing to the vast range of exciting ideas and chances for the diagnosis and treatment of diabetes, the number of people with the disease has increased significantly in both developed and developing nations, with the greatest burden typically falling on indigenous people and socially disadvantaged groups. Nanostructures, however, have drawn a lot of interest because of their capacity to specifically target diabetes cells without damaging healthy cells. Herein, the potential of fullerene (C60) surface doped with C59Os, C59W, and C59Pt is explored as drug delivery systems for biguanides and metformin using density functional theory (DFT) computation at the M06‐2X/Gen/LanL2DZ/6‐311++G(d,p) level of theory. Interestingly, results obtained in this investigation specify that metformin interacts with both the doped and updoped surfaces more strongly than biguanides. Fascinatingly, the energy gap obtained from frontier molecular orbital (FMO) accounted for the significant reactivity and stability strength in the following order: MET@C59W>MET@C59Pt>MET@C59Os>MET@C60, whereas BGN@C59 W>BGN@C59Pt>BGN@C59Os>BGN@C60. Substantially, hydrogen bonding was found to be crucial in the interactions between the drug molecules and all doped and undoped surfaces through non‐covalent interaction (NCI) and quantum theory of atoms in molecules (QTAIM). Also worth mentioning is the complexes′ propensity for forward electron transfer, which is aided by their severe electronegative values, thus explicating that the doped surfaces are a preferable carrier for both metformin and biguanides. Although, theoretically, it follows that doped surfaces are promising drug delivery targets most notably for metformin.

show abstract

“…[35][36][37][38] Basically, frontier molecular orbital analysis hinges on the orbitals with the greatest influence on molecular chemical properties which are the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) and is essential for describing the nature of the molecule's chemical reactivity which can be described and inferred in terms of ease of electron transfer from the HOMO (which is nucleophilic and acts as the Lewis base) to the LUMO (which is electrophilic and acts as the Lewis acid) which can be cardinally determined by the Schrodinger wavefunction and analyzed theoretically. [39][40][41][42] In this case, using the density functional theory at the ωB97XD level of theory using the custom def2svp basis set. Fundamentally, the HOMO and the LUMO energies give an overview of the nucleophilic and electrophilic nature of a molecule which in turn helps to theoretically predict the stability and chemical reactivity of the given molecule as deducible from the difference in the HOMO and LUMO energies technically dubbed the energy gap, E(eV) or the HOMO-LUMO gap, see figure 3 for the chart for the reactivity and stability of the studied complex.…”

Section: Electronic Propertiesmentioning

confidence: 99%

Therapeutic Delivery Potential of Covalent Organic Framework (COF): Intuition from Theoretical Calculations

Mohammadi,

Louis,

Benjamin

et al. 2024

ChemistrySelect

Self Cite

View full text Add to dashboard Cite

Regardless of the benefits, pharmaceutical companies are reticent to engage further in covalent organic framework‐based drug development and drug delivery systems, preferring rather to explore preexisting chemical compound libraries for drug delivery. As such, this study aims to account for the efficacy of covalent organic frameworks (COFs) in the delivery of seven conventional drugs: Acetaminophen, Clodronic Acid, Hydroxyurea, Mercaptoporine, Thiotepa, Tioguanine, and Arsenic trioxide. Herein, Gaussian 16 software package is employed for the purpose of optimizing the systems at the DFT/ωB97XD/def2svp level of theory. Substantially, the nature of the inter‐ and intra‐ molecular interactions between the COF and each of the drugs utilized resulted in the re‐adjustment of the molecular orbitals and yielded a distinct set of results for the most reactive and least stable and vice versa as deducible from the magnitudes of the highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO‐LUMO) gaps. Furthermore, the natural bond orbital (NBO) study indicates that the interacting molecules exhibit similar stability and reactivity, as evidenced by the proximity of their mean stabilization energies. Additionally, the topological analysis revealed that the most positive interaction occurred in Acetaminophen_COF, Clodronic acid_COF, Hydroxyurea_COF, and Tioguanine_COF. Also, the adsorption studies demonstrate that the above‐mentioned drugs have weak interaction kinetics when they interact with the investigated COF. Strong adsorbing contacts were detected in the interactions of Arsenic trioxide, Hydroxyurea, and Tioguanine with the COF in the order Arsenic trioxide_COF < Hydroxyurea_COF < Tiog_COF, with corresponding values of −9.413 kcal/mol, −12.550 kcal/mol, and −17.570 kcal/mol, respectively. Overall, the study hypothesizes that when delivering the various drugs studied through the COF to biological systems, Acetaminophen, Hydroxyurea, Tioguanine, and Mercaptopurine have high reactivity with the COF and would be better adsorbed on it, as well as a longer recovery time of desorption due to their high adsorption on the COF surface.

show abstract

(E)-2-((3-Nitrophenyl)Diazenyl)-3-Oxo-3-Phenylpropanal: Experimental, DFT Studies, and Molecular Docking Investigations

Cited by 27 publications

References 54 publications

Heteroatom (B, N, P, and S)-Doped Cyclodextrin as a Hydroxyurea (HU) Drug Nanocarrier: A Computational Approach

Heteroatom (B, N, P, and S)-Doped Cyclodextrin as a Hydroxyurea (HU) Drug Nanocarrier: A Computational Approach

Modelling of Tungsten (C₅₉W), Osmium (C₅₉O_s), and Platinum (C₅₉Pt) Doped Fullerenes for Drug Delivery of Biguanides (BNG) and Metformin (MET): DFT Perspective

Therapeutic Delivery Potential of Covalent Organic Framework (COF): Intuition from Theoretical Calculations

Contact Info

Product

Resources

About

(E)-2-((3-Nitrophenyl)Diazenyl)-3-Oxo-3-Phenylpropanal: Experimental, DFT Studies, and Molecular Docking Investigations

Cited by 27 publications

References 54 publications

Heteroatom (B, N, P, and S)-Doped Cyclodextrin as a Hydroxyurea (HU) Drug Nanocarrier: A Computational Approach

Heteroatom (B, N, P, and S)-Doped Cyclodextrin as a Hydroxyurea (HU) Drug Nanocarrier: A Computational Approach

Modelling of Tungsten (C59W), Osmium (C59Os), and Platinum (C59Pt) Doped Fullerenes for Drug Delivery of Biguanides (BNG) and Metformin (MET): DFT Perspective

Therapeutic Delivery Potential of Covalent Organic Framework (COF): Intuition from Theoretical Calculations

Contact Info

Product

Resources

About

Modelling of Tungsten (C₅₉W), Osmium (C₅₉O_s), and Platinum (C₅₉Pt) Doped Fullerenes for Drug Delivery of Biguanides (BNG) and Metformin (MET): DFT Perspective