Cadmium oxide nanoparticles/graphene composite: synthesis, theoretical insights into reactivity and adsorption study

Husein, Dalal Z.; Hassanien, Reda; Khamis, Mona

doi:10.1039/d1ra04754j

Cited by 51 publications

(24 citation statements)

References 54 publications

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“…As shown in Fig 18 , the oxygenated groups in all compounds have red color because these groups have negative electrostatic potential. For 14a, oxygen atoms will behave as nucleophiles while blue regions at hydrogen atoms, mostly, behave as electrophiles [51].…”

Section: Plos Onementioning

confidence: 99%

Design, synthesis, anti-proliferative evaluation, docking, and MD simulations studies of new thiazolidine-2,4-diones targeting VEGFR-2 and apoptosis pathway

et al. 2022

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We report herein, the design and synthesis of thiazolidine-2,4-diones derivatives as new inhibitors for VEGFR-2. The designed members were assessed for their in vitro anticancer activity against four cancer cell lines; A549, Caco-2, HepG-2 and MDA-MB-231. Compound 14a showed the most potent effects against Caco-2, and HepG-2 cell lines (IC50 = of 1.5 and 31.5 μM, respectively). Next, the in vitro VEGFR-2 inhibitory activity, safety profiles and selectivity indices were examined for all the synthesized members against the normal Vero cell line. Compound 14a (the safest member against Caco-2 cell line) was further investigated for its ability to inhibit Caco-2 cells migration and healing. Moreover, the apoptotic induction of compound 14a against Caco-2 cell line was investigated by assessing against four apoptotic genes (Bcl2, Bcl-xl, TGF, and Survivin). The results revealed that compound 14a can exert apoptosis through significant reduction of Bcl2, Survivin, and TGF gene expression levels. Finally, deep computational studies including molecular docking, ADMET, toxicity studies, and MD simulation were carried out. Also, the DFT calculations were performed and discussed, and the results confirmed the inhibitory reactivity of 14a against VEGFR-2. Compound 14a is expected to be used as a potential lead in the development of new VEGFR-2 inhibitors with increased potency.

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Section: Plos Onementioning

confidence: 99%

Design, synthesis, anti-proliferative evaluation, docking, and MD simulations studies of new thiazolidine-2,4-diones targeting VEGFR-2 and apoptosis pathway

et al. 2022

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“…The E gap of HOMO and LUMO as well as other electronic characteristics of the molecule under consideration were computed and tabulated in Table 2 . The global chemical reactivity descriptors of molecules such as ionization potential (IP), chemical potential (µ), maximal charge acceptance (∆N max ), global chemical hardness (η), global chemical softness (σ), energy change (∆E), electrophilicity (ω), electronegativity (χ), and electron affinity (EA) were estimated according to Koopmans’ theory [ 28 ]. IP = –E HOMO EA = –E LUMO µ = (IP + EA)/2 H = (IP − EA) Χ = −η Ω = µ 2 /(2 η) Σ = 1/η ∆N = −(μ/η) ∆E = −ω E gap = E LUMO –E HOMO …”

Section: Resultsmentioning

confidence: 99%

“…The E gap of HOMO and LUMO as well as other electronic characteristics of the molecule under consideration were computed and tabulated in Table 2. The global chemical reactivity descriptors of molecules such as ionization potential (IP), chemical potential (µ), maximal charge acceptance (∆N max ), global chemical hardness (η), global chemical softness (σ), energy change (∆E), electrophilicity (ω), electronegativity (χ), and electron affinity (EA) were estimated according to Koopmans' theory [28]. As shown in Table 2, all computed reactivity parameters of the title compound are listed and the energetic characteristics, including the dipole moment (Dm) and optimization energy (TE), were also determined and listed.…”

Section: Frontier Molecular Orbital Analysis and Global Chemical Desc...mentioning

confidence: 99%

Design, Synthesis, Docking, DFT, MD Simulation Studies of a New Nicotinamide-Based Derivative: In Vitro Anticancer and VEGFR-2 Inhibitory Effects

et al. 2022

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A nicotinamide-based derivative was designed as an antiproliferative VEGFR-2 inhibitor with the key pharmacophoric features needed to interact with the VEGFR-2 catalytic pocket. The ability of the designed congener ((E)-N-(4-(1-(2-(4-benzamidobenzoyl)hydrazono)ethyl)phenyl)nicotinamide), compound 10, to bind with the VEGFR-2 enzyme was demonstrated by molecular docking studies. Furthermore, six various MD simulations studies established the excellent binding of compound 10 with VEGFR-2 over 100 ns, exhibiting optimum dynamics. MM-GBSA confirmed the proper binding with a total exact binding energy of −38.36 Kcal/Mol. MM-GBSA studies also revealed the crucial amino acids in the binding through the free binding energy decomposition and declared the interactions variation of compound 10 inside VEGFR-2 via the Protein–Ligand Interaction Profiler (PLIP). Being new, its molecular structure was optimized by DFT. The DFT studies also confirmed the binding mode of compound 10 with the VEGFR-2. ADMET (in silico) profiling indicated the examined compound’s acceptable range of drug-likeness. The designed compound was synthesized through the condensation of N-(4-(hydrazinecarbonyl)phenyl)benzamide with N-(4-acetylphenyl)nicotinamide, where the carbonyl group has been replaced by an imine group. The in-vitro studies were consonant with the obtained in silico results as compound 10 prohibited VEGFR-2 with an IC50 value of 51 nM. Compound 10 also showed antiproliferative effects against MCF-7 and HCT 116 cancer cell lines with IC50 values of 8.25 and 6.48 μM, revealing magnificent selectivity indexes of 12.89 and 16.41, respectively.

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“…involving valence forces through the sharing or exchange of electrons between the NPs surface and P ions [74]. Less linearity is evident in the regression coefficient R 2 for the Elovich and intraparticle diffusion models, which were determined to be 0.8277 and 0.5544, respectively, in Fig.…”

Section: Kinetic Studymentioning

confidence: 90%

“…You could think of it as a saturation point. Any increase in the solid dose after this saturation point just causes the adsorbed layer at the adsorbent surface to become thicker [74,75].…”

Section: The Effect Of the Dosagementioning

confidence: 99%

Biosynthesis approach of zinc oxide nanoparticles for aqueous phosphorous removal: physicochemical properties and antibacterial activities

Khamis

Gouda

Nagiub

2022

Preprint

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In this study, phosphorus (PO43–-P) is removed from water samples using zinc oxide nanoparticles (ZnO NPs). These nanoparticles are produced easily, quickly, and sustainably using Onion extracts (Allium cepa) at average crystallite size 8.13 nm using Debye-Scherrer equation in hexagonal wurtzite phase. The bio-synthesis ZnO NPs characterization and investigation were conducted. With an initial concentration of 250 mg/L of P, the effects of the adsorbent dose, pH, contact time, and temperature were examined. At pH = 3 and T = 300 K, ZnO NPs, the optimum sorption capacity of 84 mg/g was achieved, which was superior to many other adsorbents. The isothermal study was found to be fit the Langmuir model at monolayer capacity 89.8 mg/g, and the kinetic study was found to follow the pseudo-second-order model. The adsorption process was verified to be endothermic and spontaneous by thermodynamic characteristics. As a result of their low cost as an adsorbent and their high metal absorption, ZnO NPs were found to be the most promising sorbent in this investigation and have the potential to be used as effective sorbents for the removal of P from aqueous solutions. The antimicrobial activity results showed that ZnO NPs concentration had a greater antibacterial activity than conventional Cefotaxime, which was utilised as a positive control, in the inhibitory zone. However, there was no inhibitory zone visible in the controlled wells that had been supplemented with onion extract and DMSO.

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Cadmium oxide nanoparticles/graphene composite: synthesis, theoretical insights into reactivity and adsorption study

Abstract: Graphene-based metal oxide nanocomposites are interesting and promising kinds of nanocomposites due to their large specific area, fast kinetics, and specific affinity towards heavy metal contaminants.

Cited by 51 publications

References 54 publications

Design, synthesis, anti-proliferative evaluation, docking, and MD simulations studies of new thiazolidine-2,4-diones targeting VEGFR-2 and apoptosis pathway

Design, synthesis, anti-proliferative evaluation, docking, and MD simulations studies of new thiazolidine-2,4-diones targeting VEGFR-2 and apoptosis pathway

Design, Synthesis, Docking, DFT, MD Simulation Studies of a New Nicotinamide-Based Derivative: In Vitro Anticancer and VEGFR-2 Inhibitory Effects

Biosynthesis approach of zinc oxide nanoparticles for aqueous phosphorous removal: physicochemical properties and antibacterial activities

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