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GO-Co3O4 and GO-Co3O4-PA nanocomposites are synthesized by hydrothermal method and induced oxidative stress and apoptosis in MCF-7 breast cancer cells. Also, GO-Co3O4-PA exhibited excellent catalytic performance in Biginelli reaction.

This study delves into the interaction between benzodiazepine (BZD) drugs and 2-hydroxypropyl-β-cyclodextrin (2HPβCD), a cyclodextrin (CD) known to improve drug delivery and enhance therapeutic outcomes. We find that the 2HPβCD’s atoms become more rigid in the presence of chlordiazepoxide (CDP), clonazepam (CLZ), and diazepam (DZM), whereas they become more flexible in the presence of nordazepam (NDM) and nitrazepam (NZP). We also investigated the structure of 2HPβCD and found that loading these drugs increases both the area and volume of the 2HPβCD cavity, making it more suitable for drug delivery. According to our research, all the drugs have negative binding free energies, indicating thermodynamic favorability and improved solubility. The binding free energy order of the BZDs was consistent in both molecular dynamics and Monte Carlo methods, with CDP and DZM having the highest affinity for binding. We also analyzed the contribution of different interaction energies in binding between the carrier and the drugs and found that Van der Waals energy is the primary component. Our results indicate that the number of hydrogen bonds between 2HPβCD/water slightly decreases in the presence of BZDs, but the hydrogen bond’s quality remains constant.

Herein, a simple approach was formed based on synthesizing different morphologies of ZnO and Au-ZnO as photocatalyst. In this study, ZnO and Au-ZnO were synthesized via a co-precipitation method and fully characterized via scanning electron microscopy (SEM), X-ray diffraction (XRD), and energy-dispersive X-ray spectroscopy (EDX). Three different ratios of Zn

Background: Graphene oxide (GO)-based systems are among the drug delivery systems and have drawn a lot of interest in the field of medicine. Methods: In this work, two novel phosphoramides with the formulas of (NHCHCH2C(CH3)2NHC(CH3)2CH2P(S)(OEt)2 (L1) and (NHCHCH2C(CH3)2 NHC (CH3)2CH2P (O) (NHC6H5) (OC5H6) (L2) were synthesized and characterized by spectroscopic methods. Then, graphene oxide (GO) was functionalized by L1 and L2. FT-IR, XRD, FE- SEM/ MAP, and Zeta potential analyses were applied to confirm the synthesis of phosphoramide-functionalized graphene oxides (GO-L1 and GO-L2). Cytotoxicity of synthesized compounds was evaluated against breast cancer cell line (SK-BR-3) using MTT assay. Moreover, the flow cytometry assay was performed to evaluate the cell death mechanisms. Results: The results showed that GO-L1 and GO-L2 had a more inhibitory effect against cancer cells than that of L1 and L2, and GO-L2 showed the highest cytotoxicity with an IC50 value of 38.13 μg/ml. Quantum calculations were employed to optimize structures. HOMO and LUMO energy values and physical adsorption of synthesized compounds were obtained by the DMol3 module in the Material Studio 2017. The docking studies were used to investigate the binding of L1, L2, GO-L1, and GO-L2 to DNA polymerase IIα. Conclusion: Anticancer activity of phosphoramide compounds was increased after attachment on the GO surface, and the docking studies' results were in good accordance with the experimental cytotoxicity results.

The present study aimed to investigate effects of medicinal plant (Silybum marianum) on the animals with treatment of morphine addiction compared to chemical drug (Naloxane). Also, this study was conducted to evaluate the role of Silybum marianum on factors of serum ALT, AST activities and activity of the antioxidant enzyme:superoxide dismutase (SOD) as well as the extent of lipid peroxidation of Morphine addicted rats.High performance liquid chromatography (HPLC) has been used to measure Morphine in the serum, enzymes functions well as lipid peroxidation of Morphine addicted animals. Results demonstrate treatment with S. Marianum for opium rats at dose 400 mg/kg led to a major reduction in serum morphine compared to Naloxane (400 mg/kg>200 mg/kg>100 mg/kg>Naloxane. The positive effect of dose-dependence on liver enzymes function (ALT and AST) in order of 400 mg/kg>Naloxane>200 mg/kg>100 mg/kg. Furthermore, the findings show that the malondialdehyde levels are increased in opium-treated animals. However, the extracts also demonstrate a significant reduction in the MDA levels compared to the control, 400 mg/kg>200 mg/kg>Naloxane>100 mg/kg. Increase of Silybum marianum extract in rats pretreated significantly elevated the activities of superoxide dismutase (SOD).At last, our data suggest that Silibinin as the main component found in Milk thistle is more selective toward µ-Opioid Receptor than Morphine and Naloxane as a narcotic receptor antagonist.

The present study was conducted to design and develop new complexes and their metal-based nanodrug (registered as Casiopeinas® for cancer) with a low toxicity, high efficiency, and high selectivity. First, complexes ([Cu(TTA)(bpy)2] (1) and [Cu(TTA)2(en)] (2) (TTA = 4,4,4-trifluoro-1-(2-furyl)-1,3-butanedione) were synthesized and characterized by X-ray diffraction studies, CHN analysis, conductivity measurements, FT-IR and UV-vis spectroscopy. Second, nanoparticles (NPs) of 3 and 4 with the average size of 63.04 and 85.39 nm were prepared with ultrasound. Scanning electron microscopy patterns of 3 and 4 showed irregular spherical and nanorod particles with spongy surface. Furthermore, the anticancer properties of compounds and nano-compounds were studied in MKN-45 cell line. Then, apoptosis studies were carried out utilizing AO/EB staining methods. Finally, to confirm the in vitro experimental data, the theoretical study was carried out by molecular docking studies. The results of DNA docking ana...

The present paper reports the synthesis of two new sulfa drugs: based Schiff base N-(salicylidene) sulfadiazine = sal-sdzH (1) and N-(salicylidene) sulfathiazole = sal-stzH (2) derived from sulfonamide and substituted salicylaldehyde. These compounds were fully characterized by 1H NMR, UV–Vis and FTIR spectroscopy. The molecular structures of both ligands were determined by single X-ray diffraction studies. The crystal structures of ligand (1) are quite different probably due to using the sulfadiazine sodium salt in the synthesis of these ligands. The crystal structures of ligand (2) are mononuclear and monomeric, while the ligand (1) was found to be multinuclear and polymeric. Finally, the DNA docking analysis revealed that the compounds have interactions with the minor groove through hydrogen bonds bases and the backbone phosphates.

In this study, four novel phosphoramide ligands (L1–L4) are synthesized and characterized by 31PNMR, 1HNMR, MASS, and FT-IR spectroscopies. In vitro cell growth inhibition is studied by the MTT assay to evaluate the cytotoxicity of ligands against MCF-7 cell line; the result of the assay demonstrates that all ligands significantly suppress the proliferation of breast cancer cells in a concentration-dependent manner. The calculated IC50 values are in the range of 3.6–10.77 µg ml−1, of which the lowest value is attributed to L1. Then a facile approach was developed to functionalize graphene oxide (GO) surface by L1. The data which are obtained by XRD, FT-IR, and EDX analysis confirmed the deposition of phosphoramide on the surface of GO. The cell viability of GO-L1 compound at different concentrations is investigated in 24 h experiment. Excellent synergistic antitumor effects of GO and L1 lead to a decrease in IC50 value up to 2.13 μg ml−1. The Quantum calculations of compounds are used to study energies and HOMO and LUMO values, dipole moments (µ), global hardness (η), global softness (σ), and electrophilicity index (ω) using DMol3 module in Material studio2017. The docking calculations are performed to describe the mode of the binding to DNA and DNA polymerase IIα. Adsorption calculations of ligands (L1-L4) on GO sheet in the presence of water showed that L1 and L2 were located on GO via π electrons of anisole ring. While, L3 and L4 were located on GO by π - π interactions of aniline ring.

We synthesized Schiff base and its complexes derivatives of chitosan (CS) in order to develop antibiotic compounds based on functionalized-chitosan against gram-positive and gram-negative bacteria. IR, UV-Vis, AFM, SEM, Melting point, X-ray diffraction (XRD), elemental analysis, and 1H NMR techniques were employed to characterize the chemical structures and properties of these compounds. XRD, UV-Vis, and 1H NMR techniques confirmed the formation of Schiff base and its functionalized-chitosan to metals. Subsequently, our antibacterial studies revealed that antibacterial activities of [Zn(Schiff base)(CS)] against S. aureus bacteria increased compared to those of their compounds. In addition, hemolysis test of CS-Schiff base-Cu(II) demonstrated better hemolytic activity than vitamin C, CS-Schiff base, CS-Schiff base-Zn(II), and CS-Schiff base-Ni(II). In a computational strategy, we carried out the optimization of compounds with molecular mechanics (MM+), Semi-emprical (AM1), Abinitio (STO-3G), AMBER, BIO+(CHARMM), and OPLS. Frontier orbital density distributions (HOMO and LUMO), and the optimized computational UV of the compounds were assessed. The optimized computational UV-Vis was similar to the experimental UV-Vis. We applied the docking methods to predict the DNA binding affinity, Staphylococcus aureus enoyl-acyl carrier protein reductase (ENRs), and Staphylococcus aureus enoyl-acyl carrier protein reductase (saFabI). Ultimately, the obtained data herein suggested that Schiff base is more selective toward ENRs and saFabI compared to chitosan, its complexes, and metronidazole.

Rahime Eshaghi Malekshah,1 Bahareh Fahimirad,1 Ali Khaleghian2 1Department of Chemistry, College of Science, Semnan University, Semnan, Iran; 2Biochemistry Department, Faculty of Medicine, Semnan University of Medical Sciences, Semnan, IranCorrespondence: Ali KhaleghianDepartment of Biochemistry, Faculty of Medicine, Semnan University of Medical Sciences, 5th Km Damghan Road, P.O. Box 3514533, Semnan 3513138111, IranFax +98 2333654202Email khaleghian.ali@gmail.comIntroduction: Over the past several years, nano-based therapeutics were an effective cancer drug candidate in order to overcome the persistence of deadliest diseases and prevalence of multiple drug resistance (MDR).Methods: The main objective of our program was to design organosilane-modified Fe3O4/SiO2/APTS(∼NH2) core magnetic nanocomposites with functionalized copper-Schiff base complex through the use of (3-aminopropyl)triethoxysilane linker as chemotherapeutics to cancer cells. The nanoparticles were characterized by Fourier transform infrared spectroscopy(FT-IR), X-ray powder diffraction (XRD), field emission scanning electron microscopy (FE-SEM), TEM, and vibrating sample magnetometer (VSM) techniques. All analyses corroborated the successful synthesis of the nanoparticles. In the second step, all compounds of magnetic nanoparticles were validated as antitumor drugs through the conventional MTT assay against K562 (myelogenous leukemia cancer) and apoptosis study by Annexin V/PI and AO/EB. The molecular dynamic simulations of nanoparticles were further carried out; afterwards, the optimization was performed using MM+, semi-empirical (AM1) and AbInitio (STO-3G), ForciteGemo Opt, Forcite Dynamics, Forcite Energy and CASTEP in Materials studio 2017.Results: The results showed that the anti-cancer activity was barely reduced after modifying the surface of the Fe3O4/SiO2/APTS nanoparticles with 2-hydroxy-3-methoxybenzaldehyde as Schiff base and then Cu(II) complex. The apoptosis study by Annexin V/PI and AO/EB stained cell nuclei was performed that apoptosis percentage of the nanoparticles increased upon increasing the thickness of Fe3O4 shell on the magnetite core. The docking studies of the synthesized compounds were conducted towards the DNA and Topoisomerase II via AutoDock 1.5.6 (The Scripps Research Institute, La Jolla, CA, USA).Conclusion: Results of biology activities and computational modeling demonstrate that nanoparticles were targeted drug delivery system in cancer treatment.Keywords: superparamagnetic, Schiff base, core–shell, MTT assay, apoptosis, molecular docking, computational methods, Topoisomerase II

Superparamagnetic iron oxide nanoparticles have been synthesized using chain length of (3-aminopropyl) triethoxysilane for cancer therapy. First, we have developed a layer by layer functionalized with grafting 2,4‐toluene diisocyanate as a bi‐functional covalent linker onto a nano-Fe3O4 support. Then, they were characterized by Fourier transform infrared, X-ray powder diffraction, field emission scanning electron microscopy, energy-dispersive X-ray spectroscopy, and VSM techniques. Finally, all nanoparticles with positive or negative surface charges were tested against K562 (myelogenous leukemia cancer) cell lines to demonstrate their therapeutic efficacy by MTT assay test. We found that the higher toxicity of Fe3O4@SiO2@APTS ∼ Schiff base-Cu(II) (IC50: 1000 μg/mL) is due to their stronger in situ degradation, with larger intracellular release of iron ions, as compared to surface passivated NPs. For first time, the molecular dynamic simulations of all compounds were carried out afterwards optimizing using MM+, Semi-empirical (AM1) and Ab-initio (STO-3G), Forcite Gemo Opt, Forcite Dynamics, Forcite Energy and CASTEP in Materials studio 2017. The energy (eV), space group, lattice parameters (Å), unit cell parameters (Å), and electron density of the predicted structures were taken from the CASTEP module of Materials Studio. The docking methods were used to predict the DNA binding affinity, ribonucleotide reductase, and topoisomerase II.

Metal organic frameworks (MOFs) especially benzene-1,4-dicarboxylic acid-functionalized UiO-66 (UiO-66-(COOH)2) with distinguished properties are great candidates for dyes removal from wastewater. In the current work organ-metal with anion groups, UiO-66-(COOH)2 (MOF/(COOH)2), was selected to adsorb four toxic cationic dyes from aqueous media. The quantum chemical calculations and molecular dynamic simulation were used to evaluate the adsorption mechanism of four toxic cationic dyes (malachite green (MG), methylene blue (MB), toluidine blue (TB) and crystal violet (CV)) on the MOF/(COOH)2 in the presence of water molecules. The optimized geometry of all structures was obtained through Dmol3 module. According to the obtained results the highest adsorption energy was obtained for CV-water-MOF/(COOH)2 configuration, while the MB-water-MOF/(COOH)2 had the lowest adsorption energy. Also, the molecular electrostatic potential maps and frontier molecular orbitals (FMO) were achieved for all configurations. The HOMO and LUMO as well as energy gap (ΔEGAP) indicated that the highest adsorption affinity was belong to CV-water-MOF/(COOH)2 configuration. Accordingly, the increasing of ΔEGAP was in the following order: CV-water-MOF/(COOH)2 The quantum chemical descriptors such as chemical potential, electronegativity, nucleophilicity and electrophilicity index, chemical softness and hardness were obtained from HOMO and LUMO energy levels. Consequently, the results demonstrated that the chemical reactivity, softness, and polarizability of CV dye were higher compared to other studied dyes. The results of this theoretical revealed that UiO-66-(COOH)2 as an acidic group functionalized MOF is highly recommended for removal of cationic dyes. Molecular dynamic simulations can be a very useful approach to make a brighter insight about the mechanism of cationic dyes adsorption on the MOF adsorbent and very effective from perspective of time and experimental costs.

Two heterocyclic azole compounds, 3-(2,3-dihydrobenzo[d]thiazol-2-yl)-4H-chromen-4-one (SVS1) and 5-(1H-indol-3-yl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione (SVS2) were obtained unexpectedly from 2-aminothiophenol and 4-oxo-4H-chromene-3-carbaldehyde (for SVS1), and (E)-2-((1H-indol-3-yl)methylene)-N-methylhydrazine-1-carbothioamide in the presence of anhydrous FeCl3 (for SVS2), respectively. The compounds were well characterized by analytical and spectroscopic tools. The molecular structures of both the compounds were determined by single crystal X-ray diffraction (XRD) study. The results obtained from density functional theory (DFT) study revealed the molecular geometry and electron distribution of the compounds, which were correlated well with the three-dimensional structures obtained from the single crystal XRD. DMol3 was used to calculate quantum chemical parameters [chemical potential (µ), global hardness (η), global softness (σ), absolute electronegativity (χ) and electrophilicity index (ω)] of SVS1 and SVS2. Molecular docking study was performed to elucidate the binding ability of SVS1 and SVS2 with SARS-CoV-2 main protease and human angiotensin-converting enzyme-2 (ACE-2) molecular targets. Interestingly, the binding efficiency of the compounds with the molecular targets was comparable with that of remdesivir (SARS-CoV-2), chloroquine and hydroxychloroquine. SVS1 showed better docking energy than SVS2. The molecular docking study was complemented by molecular dynamics simulation study of SARS-CoV-2 main protease-SVS1 complex, which further exemplified the binding ability of SVS1 with the target. In addition, SVS1, SVS2 and cisplatin were assessed for their cytotoxicity against a panel of three human cancer cells such as HepG-2 (hepatic carcinoma), T24 (bladder) and EA.hy926 (endothelial), as well as Vero (kidney epithelial cells extracted from an African green monkey) normal cells using MTT assay. The results showed that SVS2 has significant cytotoxicity against HepG-2 and EA.hy926 cells with the IC50 values of 33.8 μM (IC50 = 49.9 μM-cisplatin and 8.6 μM-doxorubicin) and 29.2 (IC50 = 26.6 μM-cisplatin and 3.8 μM-doxorubicin), respectively., Graphical abstract Two heterocyclic azole compounds were synthesized and characterized. Both the compounds act as multi-target inhibitors of SARS-CoV-2 proteins. The compounds exhibited good cytotoxicity against cancer cells. Image, graphical abstract

This study investigates the application of novel natural and plasma-treated iron (III) oxide-hydroxide (limonite) catalysts on the degradation/mineralization of sulfasalazine (SSZ) antibiotic by ozone-based advanced oxidation processes (AOPs). The limonite nanostructures were prepared by non-precursor, environmentally friendly, and fast glow discharge plasma technology under oxygen (PTL/O2) and oxygen/argon (PTL/O2/Ar) gaseous atmosphere. The characteristic analysis demonstrated enhanced surface area, morphology, active surface sites, and physical stability after the plasma treatment. It was found that SSZ degradation/mineralization was effectively improved (36%) in the heterogeneous catalytic ozonation process (HCOP) using PTL/O2/Ar compared to sole ozonation. Modeling and optimization of SSZ degradation through the central composite design (CCD) and artificial neural network (ANN, topology of 4:7:1) showed that complete SSZ degradation can be achieved at the optimized condition (initial pH = 7, ozone concentration = 15 mg L-1, catalyst loading = 1.5 g L-1 and treatment time = 50 min). The effect of organic and inorganic salts confirmed that the reactive oxygen species, mainly hydroxyl radicals, were responsible for SSZ degradation by HCOP. The main intermediates during SSZ oxidation were identified. The toxicity of SSZ solution and electrical energy consumption were decreased using PTL/O2/Ar nanocatalysts in HCOP. Economic studies demonstrated 46% reduction in energy consumption of HCOP using PTL/O2/Ar compared to NL samples. For the first time, molecular dynamics simulation was applied to provide a deeper insight into the adsorption mechanisms of SSZ and ozone onto limonite surface (1 1 1) during HCOP.

Two novel mononuclear complexes, [Zn (TTA) (bipy)Cl] (1) and [Zn (TTA) (phen)Cl] (2) (TTA = 4,4,4-Trifluoro-1-(2-furyl)-1,3-butanedione, phen = 1,10-phenanthroline and bipy 2, 2ʹ-bipyridine), were synthesized and fully characterized by elemental analyses, 1H NMR, UV–Vis, FTIR spectroscopy, and conductivity measurements. The crystal structures of these two mono-nuclear zinc (II) complexes were determined by X-ray single-crystal diffraction. The result of X-ray diffraction analyses revealed that both complexes have distorted tetragonal-pyramid structures. In MTT cytotoxicity studies, these Zn (II) complexes exhibited antitumor activity against MCF-7 and MKN-45 cell lines. It was also found that the proliferation rate of MCF-7 and MKN-45 cells decreased after treatment with the above-mentioned complexes. In addition, the apoptosis-inducing activity was assessed by AO/EB (Acridine Orange/Ethidium bromide) staining assay and found that they have the potential to act as effective metal-based anticancer drugs. Finally, the molecular docking studies showed that complex 2 strongly binds through minor groove with DNA by relative binding energy −7.33 kcal mol−1.

Introduction Over the past several years, nano-based therapeutics were an effective cancer drug candidate in order to overcome the persistence of deadliest diseases and prevalence of multiple drug resistance (MDR). Methods The main objective of our program was to design organosilane-modified Fe3O4/SiO2/APTS(~NH2) core magnetic nanocomposites with functionalized copper-Schiff base complex through the use of (3-aminopropyl)triethoxysilane linker as chemotherapeutics to cancer cells. The nanoparticles were characterized by Fourier transform infrared spectroscopy (FT-IR), X-ray powder diffraction (XRD), field emission scanning electron microscopy (FE-SEM), TEM, and vibrating sample magnetometer (VSM) techniques. All analyses corroborated the successful synthesis of the nanoparticles. In the second step, all compounds of magnetic nanoparticles were validated as antitumor drugs through the conventional MTT assay against K562 (myelogenous leukemia cancer) and apoptosis study by Annexin V/PI and AO/EB. The molecular dynamic simulations of nanoparticles were further carried out; afterwards, the optimization was performed using MM+, semi-empirical (AM1) and Ab Initio (STO-3G), ForciteGemo Opt, Forcite Dynamics, Forcite Energy and CASTEP in Materials studio 2017. Results The results showed that the anti-cancer activity was barely reduced after modifying the surface of the Fe3O4/SiO2/APTS nanoparticles with 2-hydroxy-3-methoxybenzaldehyde as Schiff base and then Cu(II) complex. The apoptosis study by Annexin V/PI and AO/EB stained cell nuclei was performed that apoptosis percentage of the nanoparticles increased upon increasing the thickness of Fe3O4 shell on the magnetite core. The docking studies of the synthesized compounds were conducted towards the DNA and Topoisomerase II via AutoDock 1.5.6 (The Scripps Research Institute, La Jolla, CA, USA). Conclusion Results of biology activities and computational modeling demonstrate that nanoparticles were targeted drug delivery system in cancer treatment.

Chitosan derivatives are widely used as key classes of medicinal compounds owing to their non- toxic and biodegradable properties. So, in this work, to enhance chitosan biological activities, a new synthesis of a series of Schiff base and its metals complexes (Cu(II), Ni(II) and Zn(II)) of chitosan (CS) was prepared. Moreover, their physicochemical properties were characterized by IR, UV–Vis, SEM, melting point, thermo gravimetric analysis (TGA), X-ray diffraction (XRD), elemental analysis and 1H NMR techniques. Elemental analysis data confirmed the formation of chitosan-Schiff base as well as the coordination reaction with metals ions by increasing the carbon content caused by substitution. By elemental analysis, the degrees of acetylation (DA), deacetylation (DD) and substitution (DS) were acquired 23, 77.63 and 57.90%, respectively. Additionally, the 1H NMR spectroscopy was used for the determination of degree of deacetylation (DD) and Substitution (DS) of chitosan ranging from 87.5 and 85%, respectively. The presence of a new low-field signal at 10.23 ppm in the 1H NMR spectra confirmed the imine proton of Schiff base. The cytotoxicity of Chitosan, Chitosan-Schiff base and its metals complexes was tested against K562 chronic myelogenous leukemia (CML) and MG-63 (osteosarcoma cancer) cell lines by the MTT assay. The results suggested that the anticancer activity of Schiff base and their complexes was much better than that of pure CS against cancer MG63 cell line. Finally, through flow cytometry, we demonstrated that all compounds were efficient in inducing apoptosis effect in K562 and MG63 cell lines except Schiff base- chitosan in K562 cell lines.

This study was conducted to prepare new complexes and their metal-based nanodrugs in order to reduce the growth of human carcinoma cell lines. For this purpose, an extensive study was performed. First, the mixed-chelate Cu(II) complexes Casiopeínas® ([Cu(TTA)(phen)(C1O4)] 1 and [Cu(TTA)(phen)(N3)Cu(TTA)(phen)H2O] (C1O4)·H2O 2 (TTA = 4,4,4-trifluoro-1-(2-furyl)-1,3-butanedione) were synthesized and characterized by X-ray, FT-IR, UV–Vis spectroscopy, conductivity measurements, diffuse reflection spectroscopy and elemental analysis studies. Complexes 1 and 2 exhibited tetragonal pyramidal geometry. In the following, nanoparticles (NPs) of complexes 3 and 4 with the average size of 81 and 33 nm, respectively, were prepared by an ultrasonic process. Scanning Electron Microscope (SEM) images of samples 3 and 4 showed that the morphologies of the obtained materials are rod and sphere, respectively. Furthermore, the cytotoxic activity of complexes and nanoparticles was investigated against MKN-45 cell lines. The cell proliferation was inhibited for all compounds and nanocompounds in a dose-dependent manner 1 > 2 > 3 > 4 on MKN-45 cells. Finally, docking calculations were performed to describe the mode of binding to DNA of these complexes. Docking simulations suggested that the compounds bind in the minor groove and preferentially bind to A-T base pair regions. Both complexes also interacted with DNA through one hydrogen-bond.

Present study focused on the adsorption behavior of two cationic dyes (Neutral Red (NR) and Rhodamine B (RB)) on mesoporous silica (MPS) and amino-functionalized MPS with N1-(3-Trimethoxysilylpropyl) diethylenetriamine linker (TAF/MPS). In order to provide more details about adsorption mechanism of dyes on the adsorbents surface, the molecular dynamics (MD) simulations were employed. A very promising simulation approach for adsorption of NR and RB dyes by functionalized and bare MPS adsorbents were obtained by MD results. The obtained results of quantum chemical calculations confirmed the highest adsorption energy for TAF/MPS-water-RB configurations, while the MPS-water-NR had the lowest adsorption energy. According to the results, functionalization of MPS with amino groups led to improvement in adsorption affinity of both dyes. The Sigma profiles demonstrated higher RB adsorption on both adsorbent while lower HOMO–LUMO energy gap was observed for RB dye compared to NR dye. Based on the energies of the HOMO and LUMO, other quantum chemical descriptors were calculated for different dyes, water and adsorbent configurations. These descriptors include: hardness (η), softness (σ), chemical potential (μ), nucleophilicity (ɛ) and electrophilicity index (ω). It was observed that the chemical reactivity, softness, and polarizability of RB dye were more than that of NR dye. The results of this study provide deeper atomic/molecular understanding into the adsorption mechanism of dye molecules on adsorbent surface which could help to get new insights about interactions of molecules. Moreover, MD simulation can be a very useful approach in term of cost-efficient and time saving for predicting the adsorption behavior of structures.

We studied the facile synthesis, design, simulation, and modeling of novel diamino-functionalized hollow mesosilica spheres (DAF-HMSS) structures to remove Neutral Red (NR) and Crystal Violet (CV) from aqueous media. The synthesized sample was characterized by FESEM, TEM, LXRD, BET-BJH, and FTIR techniques. The adsorption and removal mechanism of these hazardous dyes on DAF-HMSS in the presence of water molecules was studied using molecular dynamics simulation. The equilibrium adsorption capacities of DAF-HMSS were computed via the conductor-like screening models with segmented activity coefficients known as COSMO-SAC. Simulation results of optimization by DMol3 showed that adsorption of CV dye by diamino groups of DAF-HMSS is more active in comparison with NR dye. Reactivity of molecules, chemical hardness (η), global softness, and electrophilicity index (ω) of compounds were assessed using the HOMO–LUMO gap. The Sigma profiles of DAF-HMSS with dyes showed that mesoporous adsorption of CV was more than NR while HOMO–LUMO energy gap of CV dye was less than NR. So, the chemical reactivity, chemical softness, and polarizability of CV dye were more than that of water and NR. Meanwhile, the kinetic stability of NR was more than CV dye. Besides, results of electrophilicity index (ω) exhibited high electrophilicity index of CV dye which indicates high toxicity of this dye.

In this study, the metal complex [ZnL(2-aminopyridine)Br] (I) was synthesized from a metal salt with Schiff base ligand (HL). The synthesized complex (I) was elucidated by using FT-IR, UV–Vis spectroscopy, 1H NMR, and. Moreover, the crystal structure of the complex was determined by X-ray analysis and revealed the complex has a distorted tetrahedral coordination structure. The stimulation revealed the binding pattern of this compound with BNA that the free energy (ΔG) of interaction is −7.73 kcal/mol. Also, free energy (ΔG) of complex (I) with EGFR-TKD, ABL/dasatinib complex and the ABL/imatinib complex was by −6.47, - 5.20 and - 6.60 kcal/mol. Then, the nature of the Zn→L bonds in the complex (I) was analyzed with NBO and EDA analyses. In the next step, ZnO nanoparticles were prepared via combustion synthesis method of the complex (I) at 700 °C for 8 h. Finally, crystallinity, purity, and morphology of the ZnO nanoparticles were characterized by FT-IR, XRD, FESEM, and TEM.

Four new mononuclear copper(II) complexes with methyl acetoacetate and benzoylacetone in the presence of 1,10-phenanthroline and 2,2ʹ-bipyridine were synthesized and characterized by elemental analyses, FT-IR, and UV–Vis spectroscopy. The molecular structures of complexes [Cu(MAA)(bpy)(ClO4)] (1a), [Cu(bzac)(bpy)]ClO4 (2a), [Cu(MAA)(phen)(ClO4)] (1b) and [Cu(bzac)(phen)(ClO4)] (2b) were determined by single crystal X-ray diffraction technique. 1a, 1b and 2b are five coordinate with a distorted square pyramidal geometry (SP) and the structure of 2a consists of isolated [Cu(bzac)(bpy)]+ cations and perchlorate counter anions. The electrochemical studies of copper complexes in acetonitrile solution showed that CuII/CuI reduction processes are electrochemically irreversible. Cytotoxic activity of complexes was screened, including an MTT assay against gastric cancer cell line (MKN-45). The four Cu(II) complexes exhibited lethal effects against MKN-45 cell lines and the half maximal inhibitory concentration (IC50) values obtained were much lower in comparison with 5-fluorouracil. In addition, MTT and migration studies revealed that benzoylacetone complexes are more active than complexes of methyl acetoacetate against the MKN-45 cancer cell lines. Docking simulations of Cu(II) complexes on DNA revealed that the most stable adducts with DNA bind in the minor groove. All complexes display a binding specificity to the A/T rich regions.

In the present work, we synthesized three novel Cu(II) and Mn(II) complexes (1–3) of a tridentate Schiff base ligand (H2L1) derived from 2-hydroxy-4methoxybenzaldehyde and 2-amino benzyl alcohol. The Schiff base ligand and its complexes were characterized by FT-IR, UV–Vis and elemental analysis. The molecular structures of products were determined by X‐ray diffraction, which confirmed the formation of bi-nuclear (1), tetra-nuclear (2) and tri-nuclear (3) complexes. In addition, the electrochemical properties of the complexes were examined by means of cyclic voltammetry in tetrahydrofuran, which showed the irreversible processes. Molecular docking studies of the free Schiff base ligand and its complexes were performed with BDNA and Interleukin-6 (PDB ID: 1BNA and 1alu ). The results of docked models showed that ligand and its complexes 1–3 preferentially bind to the minor groove of DNA receptor. In addition, complexes 1–3 exhibit higher binding affinity to Interleukin-6 as compared to ligand and drug of anticancer.