Extensive studies have shown that doping can enhance the properties of graphene, but the application to real industrial wastewater treatment and theoretical calculations are limited. In this study, ...the hybrid nanoadsorbent Cu, N co-doped graphene (Cu@NG) was successfully synthesized via green route using carbon rods from waste dry batteries, human urine and copper nitrate, then multiple characterizations, detailed density functional theory (DFT) theoretical calculations and comprehensive actual wastewater tests are performed in environmental applications to investigate the adsorption properties and mechanism. The results showed that Cu@NG surface is mesoporous, decorated with CuO crystals and doped with N atoms. The isotherms and kinetics were simulated by Langmuir and pseudo-second-order models, respectively. The theoretical maximum sorption for MB and CV on Cu@NG is 116.28 mg·g
−1
and CV is 86.96 mg·g
−1
, respectively. Pilot tests with Cu@NG on real textile wastewater showed that COD, BOD and color were removed by 54.2%, 55.2% and 86.4%, respectively. The desorption rate of Cu@NG is approximately above 90% for both MB and CV on Cu@NG after six cycles of treatment. The DFT calculations confirmed the experimental results as MB is more reactive than CV molecules. Besides, interactions have been systematically investigated via topology and natural bond orbital (NBO) analyses. The process mechanism involved mainly electrostatic adsorption, π-π stacking interactions and H-bonding interactions and ion exchange.
Graphical 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. In this work, a facile and cost-effective route was used to synthesize CdO nanoparticles (CdO NPs) and graphene-based CdO nanocomposite (G-CdO). The prepared nanomaterials were characterized and explored for lead removal from water. Both CdO NPs and G-CdO composite exhibited excellent sorption capacity of 427 and 398 mg g
−1
, respectively, at pH 4.8 and
T
= 298 K, which was superior to individual graphene and many other adsorbents. The results indicated that the recovered nanomaterials endure 4 times recyclability retaining up to 89% lead uptake efficiency. To complement the experimental study, DFT calculations were performed to investigate the stability of the formed G-CdO composite compared to CdO NPs; the reactivity of G-CdO compared to plain graphene as well as the interaction insights between graphene and CdO clusters were studied using natural-bond-orbital (NBO), electron-localization-function (ELF) and reduced-density-gradient (RDG) analyses.
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.
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.
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 (IC.sub.50 = of 1.5 and 31.5 muM, 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.
A cost-effective method for the biosynthesis of copper nanoparticles (Cu-NPLs) using Tilia extract under optimum conditions has been presented. The use of Tilia extracts for the synthesis of Cu-NPLs ...has been investigated for the first time. The Cu-NPLs are stable due to in situ bio-capping by the Tilia extract residues. Formation of metallic Cu was revealed by UV-vis and XRD analyses. UV-vis of Cu-NPLs showed an SPR characteristic peak at 563 nm (energy bandgap = 2.1 eV). Morphology and size of the as-prepared Cu-NPLs were determined using SEM and TEM studies. TEM observations show that the produced Cu-NPLs are hemispherical in shape with different diameters in the range 4.7–17.4 nm. The electrical conductivity of the Cu-NPLs was determined as 1.04 × 10−6 S cm-1 (at T = 120 K). The antimicrobial studies exhibited relatively high activity against pathogenic bacteria like Gram-positive & Gram-negative bacteria. Anticancer studies demonstrated the in vitro cytotoxicity value of Cu-NPLs against tested human colon cancer Caco-2 cells, human hepatic cancer HepG2 cells and human breast cancer Mcf-7 cells. To conclude, Cu-NPLs are promising in electronic devices and they possess a potential anticancer application for some human cancer therapy as well.
(
)-
-(3-(1-(2-(4-(2,2,2-Trifluoroacetamido)benzoyl)hydrazono)ethyl)phenyl)nicotinamide (compound
) was designed as an antiangiogenic VEGFR-2 inhibitor with the essential pharmacophoric structural ...properties to interact with the catalytic pocket of VEGFR-2. The designed derivative was synthesized, and its structure was confirmed through Ms, elemental,
H, and
C spectral data. The potentiality of the designed pyridine derivative to bind with and inhibit the vascular endothelial growth factor receptor-2 (VEGFR-2) enzyme was indicated by molecular docking assessments. In addition, six molecular dynamic (MD) experiments proved its correct binding with VEGFR-2 over 100 ns. Additionally, the molecular mechanics energies, combined with the generalized born and surface area (MM-GBSA) analysis, identified the precise binding with optimum energy. To explore the stability and reactivity of the designed pyridine derivative, density functional theory (DFT) calculations, including electrostatic potential maps and total electron density, were carried out. Additionally, the absorption, distribution, metabolism, excretion, and toxicity (ADMET) analysis demonstrated its general likeness and its safety. The designed compound was synthesized to evaluate its effects against VEGFR-2 protein, cancer, and normal cells. The in vitro results were concordant with the in silico results, because the new pyridine derivative (compound
) displayed VEGFR-2 inhibition with an IC
value of 65 nM and displayed potent cytotoxic properties against hepatic (HepG2) and breast (MCF-7) cancer cell lines with IC
values of 21.00 and 26.10 μM, respectively; additionally, it exhibited high selectivity indices against the normal cell lines (W-38) of 1.55 and 1.25, respectively. The obtained results present compound
as a new lead VEGFR-2 inhibitor for further biological investigation and chemical modifications.
Based on the pharmacophoric features of EGFR inhibitors, a new semisynthetic theobromine-derived compound was designed to interact with the catalytic pocket of EGFR. Molecular docking against wild ...(EGFRWT; PDB: 4HJO) and mutant (EGFRT790M; PDB: 3W2O) types of EGFR-TK indicated that the designed theobromine derivative had the potential to bind to that pocket as an antiangiogenic inhibitor. The MD and MM-GBSA experiments identified the exact binding with optimum energy and dynamics. Additionally, the DFT calculations studied electrostatic potential, stability, and total electron density of the designed theobromine derivative. Both in silico ADMET and toxicity analyses demonstrated its general likeness and safety. We synthesized the designed theobromine derivative (compound XI) which showed an IC50 value of 17.23 nM for EGFR inhibition besides IC50 values of 21.99 and 22.02 µM for its cytotoxicity against A549 and HCT-116 cell lines, respectively. Interestingly, compound XI expressed a weak cytotoxic potential against the healthy W138 cell line (IC50 = 49.44 µM, 1.6 times safer than erlotinib), exhibiting the high selectivity index of 2.2. Compound XI arrested the growth of A549 at the G2/M stage and increased the incidence of apoptosis.
The release of Non-Steroidal Anti-Inflammatory drugs (NSAIDs) such as Ibuprofen (Ibu), Naproxen (Nab) and Diclofenac (Dic) to the aquatic system cause serious environmental problems. In this study, ...green-synthesized copper nanoparticles (Cu NPs) have been used as nano-adsorbent for the removal of Ibu, Nab, and Dic from wastewater samples. Formation of Cu NPs was confirmed by different analytical techniques. The adsorption parameters such as temperature, pH, adsorbate concentration, adsorbent dose and contact time were studied. The best removal results were obtained at these conditions: temperature 298 K, pH = 4.5, 10.0 mg Cu NPs, 60 min. At these conditions, the removal percentage of Ibu, Nap, and Dic were found to be 74.4, 86.9 and 91.4% respectively. The maximum monolayer adsorption capacities were calculated as 36.0, 33.9 and 33.9 mg/g for Dic, Nap, and Ibu respectively. The kinetic studies conducted that the sorption process obeyed the second order kinetic model, while the thermodynamic results revealed that the adsorption process was spontaneous, endothermic (+23.8, +40.8 and +38.3 kJ/mol for Ibu, Nap and Dic respectively). The results revealed that green-synthesized copper nano-adsorbent may be used for the removal of the anti-inflammatory drugs from real wastewater efficiently.
A new semisynthetic derivative of the natural alkaloid, theobromine, has been designed as a lead antiangiogenic compound targeting the EGFR protein. The designed compound is an (m-tolyl)acetamide ...theobromine derivative, (T-1-MTA). Molecular Docking studies have shown a great potential for T-1-MTA to bind to EGFR. MD studies (100 ns) verified the proposed binding. By MM-GBSA analysis, the exact binding with optimal energy of T-1-MTA was also identified. Then, DFT calculations were performed to identify the stability, reactivity, electrostatic potential, and total electron density of T-1-MTA. Furthermore, ADMET analysis indicated the T-1-MTA's general likeness and safety. Accordingly, T-1-MTA has been synthesized to be examined in vitro. Intriguingly, T-1-MTA inhibited the EGFR protein with an IC50 value of 22.89 nM and demonstrated cytotoxic activities against the two cancer cell lines, A549, and HCT-116, with IC50 values of 22.49, and 24.97 μM, respectively. Interestingly, T-1-MTA's IC50 against the normal cell lines, WI-38, was very high (55.14 μM) indicating high selectivity degrees of 2.4 and 2.2, respectively. Furthermore, the flow cytometry analysis of A549 treated with T-1-MTA showed significantly increased ratios of early apoptosis (from 0.07% to 21.24%) as well as late apoptosis (from 0.73% to 37.97%).
This study aims to design and evaluate (
and
) a new nicotinamide derivative as an inhibitor of VEGFR-2, a major mediator of angiogenesis Methods: The following
studies were performed; DFT ...calculations, molecular modelling, MD simulations, MM-GBSA, PLIP, and PCAT studies. The compound's
(ADMET) analysis was also conducted. Subsequently, the compound ((E)-
-(4-(1-(2-(4-(4-Chlorobenzamido)benzoyl)hydrazono)ethyl) phenyl)nicotinamide) was successfully synthesized and designated as compound
.
, VEGFR-2 inhibition and cytotoxicity of compound
against HCT-116 and A549 cancer cell lines and normal Vero cell lines were conducted. Apoptosis induction and migration assay of HCT-116 cell lines after treatment with compound
were also evaluated.
DFT calculations assigned stability and reactivity of compound
. Molecular docking and MD simulations indicated its excellent binding against VEGFR-2. Furthermore, MM-GBSA analysis, PLIP experiments, and PCAT studies confirmed compound
's correct binding with optimal dynamics and energy. ADMET analysis expressed its general likeness and safety. The
assays demonstrated that compound
effectively inhibited VEGFR-2, with an IC
value of 0.319 ± 0.013 μM and displayed cytotoxicity against HCT-116 and A549 cancer cell lines, with IC
values of 57.93 and 78.82 μM, respectively. Importantly, compound
exhibited minimal toxicity towards the non-cancerous Vero cell lines, (IC
= 164.12 μM). Additionally, compound
significantly induced apoptosis of HCT-116 cell lines and inhibited their potential to migrate and heal.
In summary, the presented study has identified compound
as a promising candidate for the development of a novel apoptotic lead anticancer drug.
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