Reactive azo compounds as a potential chemotherapy drugs in the treatment of malignant glioblastoma (GBM): Experimental and theoretical studies

Udoikono, Akaninyene D.; Louis, Hitler; Eno, Ededet A.; Agwamba, Ernest C.; Unimuke, Tomsmith O.; Igbalagh, Azuaga T.; Edet, Henry O.; Odey, Joseph O.; Adeyinka, Adedabo S.

doi:10.1016/j.jpap.2022.100116

Cited by 70 publications

(23 citation statements)

References 59 publications

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“…The density of states plots have been utilized to further give insight into the charge density transfer arising from intermolecular interactions of the gases with the nanostructured surface. − Partial density of states (PDOS) explicates the contributions of individual atomic and molecular orbitals to distinct quantum states in the studied nanostructured materials . The conductivities of the surfaces are also revealed from the DOS plots more explicitly.…”

Section: Resultsmentioning

confidence: 99%

Detection of Carbon, Sulfur, and Nitrogen Dioxide Pollutants with a 2D Ca₁₂O₁₂ Nanostructured Material

et al. 2022

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In recent times, nanomaterials have been applied for the detection and sensing of toxic gases in the environment owing to their large surface-to-volume ratio and efficiency. CO 2 is a toxic gas that is associated with causing global warming, while SO 2 and NO 2 are also characterized as nonbenign gases in the sense that when inhaled, they increase the rate of respiratory infections. Therefore, there is an explicit reason to develop efficient nanosensors for monitoring and sensing of these gases in the environment. Herein, we performed quantum chemical simulation on a Ca 12 O 12 nanocage as an efficient nanosensor for sensing and monitoring of these gases (CO 2 , SO 2 , NO 2 ) by employing high-level density functional theory modeling at the B3LYP-GD3(BJ)/6-311+G(d,p) level of theory. The results obtained from our studies revealed that the adsorption of CO 2 and SO 2 on the Ca 12 O 12 nanocage with adsorption energies of −2.01 and −5.85 eV, respectively, is chemisorption in nature, while that of NO 2 possessing an adsorption energy of −0.69 eV is related to physisorption. Moreover, frontier molecular orbital (FMO), global reactivity descriptors, and noncovalent interaction (NCI) analysis revealed that the adsorption of CO 2 and SO 2 on the Ca 12 O 12 nanocage is stable adsorption, while that of NO 2 is unstable adsorption. Thus, we can infer that the Ca 12 O 12 nanocage is more efficient as a nanosensor in sensing CO 2 and SO 2 gases than in sensing NO 2 gas.

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Section: Resultsmentioning

confidence: 99%

Detection of Carbon, Sulfur, and Nitrogen Dioxide Pollutants with a 2D Ca₁₂O₁₂ Nanostructured Material

et al. 2022

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“…The quantum chemistry calculations have been employed as a successful tool in the discovery of active compounds targeting various diseases such as prostate cancer [44], inflammation [45], and malignant glioblastoma [46]. The quantum chemistry calculations were conducted using the Gaussian(R) 09 program at the B3LYP level, together with the 6-311++G(d,p) basis set and the density functional theory (DFT) approach.…”

Section: Quantum Chemistry Calculationsmentioning

confidence: 99%

The Assessment of Anticancer and VEGFR-2 Inhibitory Activities of a New 1H-Indole Derivative: In Silico and In Vitro Approaches

et al. 2022

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Corresponding to the reported features of anti-VEGFR-2-approved compounds, a new 1H-indole derivative (compound 7) was designed. The inhibitory potential of the designed compound was revealed via a molecular docking study that showed the appropriate binding. Then, MD simulation (six studies) over a period of 100 ns was performed to confirm the precise binding and optimum energy. Additionally, MM-GBSA reaffirmed the perfect binding, exhibiting a total precise energy of −40.38 Kcal/Mol. The MM-GBSA experiments named the essential amino acids in the protein–ligand interaction, employing the binding energy decomposition and revealing the diversity of interactions of compound 7 inside the VEGFR-2 enzyme. As compound 7 is new, DFT experiments were utilized for molecular structure optimization. Additionally, the DFT results validated the coherent interaction of compound 7 with the VEGFR-2 enzyme. A good value of drug-likeness of compound 7 was acknowledged via in silico ADMET studies. Interestingly, the experimental in vitro prohibitory potential of compound 7 was better than that of sorafenib, demonstrating an IC50 value of 25 nM. Notably, the strong inhibitory effects of compound 10 against two cancer cell lines (MCF-7 and HCT 116) were established with IC50 values of 12.93 and 11.52 μM, disclosing high selectivity indexes of 6.7 and 7.5, respectively.

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“…The energy gap, as well as quantum descriptors such as chemical potential, chemical hardness, chemical softness, and electrophilicity, are calculated and presented in Tab. 4 (Udoikono et al, 2022;Wu et al, 2012). The low energy gap indicates higher chemical reactivity, polarizability, and low kinetic stability (Unimuke et al, 2022).…”

Section: Reactivity Parametersmentioning

confidence: 99%

“…4 (Udoikono et al, 2022;Wu et al, 2012). The low energy gap indicates higher chemical reactivity, polarizability, and low kinetic stability (Unimuke et al, 2022). This explains the intramolecular charge transfer within the complex and describes the bioactivity of the compound.…”

Section: Reactivity Parametersmentioning

confidence: 99%

Experimental, DFT, molecular docking and in silico ADMET studies of cadmium-benzenetricarboxylates

et al. 2022

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The structure of the polymer [Cd(BTC)(H2O)2]n was identified by X-ray single-crystal crystallography. The complex’s stability and overall reactivity were examined at the B3LYP/6-311++G (d,p) level of theory whereas the lighter elements (H, C, and O) were studied using the LanL2DZ basis set. The electron distribution in the complex’s highest occupied molecular orbital is solely concentrated in a small area, with no electrons distributed over the cadmium. Consequently, the electrons in the complex’s lowest unoccupied molecular orbital (LUMO) were dispersed equally. The Cd atom is partially obscured by charge delocalization in the LUMO. The natural bond orbital analysis supports the result for reactivity studies. The rate of absorption, distribution, metabolism, excretion, and toxicity (ADMET) of the complex evaluated by molecular docking in a bid allowed comprehend the biological applicability. The [Cd(BTC)(H2O)2]n exhibited excellent binding affinity with proteins 1D7U and 2XCS, while by ADMET it is suggested that cytotoxicity and carcinogenicity were inactive. It is clearly shown that the complex has strong biological uses, notably for the treatment of microbial diseases.

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Reactive azo compounds as a potential chemotherapy drugs in the treatment of malignant glioblastoma (GBM): Experimental and theoretical studies

Cited by 70 publications

References 59 publications

Detection of Carbon, Sulfur, and Nitrogen Dioxide Pollutants with a 2D Ca₁₂O₁₂ Nanostructured Material

Detection of Carbon, Sulfur, and Nitrogen Dioxide Pollutants with a 2D Ca₁₂O₁₂ Nanostructured Material

The Assessment of Anticancer and VEGFR-2 Inhibitory Activities of a New 1H-Indole Derivative: In Silico and In Vitro Approaches

Experimental, DFT, molecular docking and in silico ADMET studies of cadmium-benzenetricarboxylates

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Reactive azo compounds as a potential chemotherapy drugs in the treatment of malignant glioblastoma (GBM): Experimental and theoretical studies

Cited by 70 publications

References 59 publications

Detection of Carbon, Sulfur, and Nitrogen Dioxide Pollutants with a 2D Ca12O12 Nanostructured Material

Detection of Carbon, Sulfur, and Nitrogen Dioxide Pollutants with a 2D Ca12O12 Nanostructured Material

The Assessment of Anticancer and VEGFR-2 Inhibitory Activities of a New 1H-Indole Derivative: In Silico and In Vitro Approaches

Experimental, DFT, molecular docking and in silico ADMET studies of cadmium-benzenetricarboxylates

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Detection of Carbon, Sulfur, and Nitrogen Dioxide Pollutants with a 2D Ca₁₂O₁₂ Nanostructured Material

Detection of Carbon, Sulfur, and Nitrogen Dioxide Pollutants with a 2D Ca₁₂O₁₂ Nanostructured Material