Search

The cobalt (II) complexes have been synthesized from the reaction of the cationic entities (3,4-dimethylaniline (1) and histamine (2)) with metallic salt CoCl2⋅6H2O and thiocyanate ion (SCN−) as a ligand in H2O/ethanolic solution and processing by the evaporation crystal growth method at room temperature to get crystals. The synthesized complex has been fully characterized by single-crystal X-ray diffraction. UV–Visible, FTIR spectroscopy, TGA analysis, and DFT circulations were also performed. The crystal structural analysis reveals that the solid (1) {[Co(SCN)4] (C8H12N)3}·Cl crystallizes in the monoclinic system with the space group P21/n and the solid (2) {[Co(SCN)4](C5H11N3)2}·2Cl crystallizes in the monoclinic space group P21/m. Metal cations are joined into corrugated chains parallel to the b-axis direction in (1) and (2) by four thiocyanate anions. The crystal structures of (1) and (2) were calculated using XRPD data, indicating that they are closely connected to the DRX mono-crystal results. Different interactions pack the system into a ring formed by N–H⋯Cl and N–H⋯S hydrogen bonds. C–H⋯π and the π⋯π stacking of anilinuim ring for (1) and N–H⋯S intermolecular interactions for (1) and (2) increase the crystals' robustness. Hirshfeld surface analysis cum 2D fingerprint plots visualize the main intermolecular interactions with their contributions in the solid-state phase. The molecular geometries of both complexes obtained from the crystal structure were used for quantum chemical calculation. Here, frontier orbital analysis and electrostatic potential illustrate the chemical reactivities of metal–organic complexes. QTAIM and NCI analysis reveal the strength of interactions at the electronic level.

In the present paper, several computational binding analyses were performed on ethyl 3,3,5,5-tetracyano-2-hydroxy-2-methyl-4,6-diphenylcyclohexane-1-carboxylate which was newly synthesized by three-component condensation of benzaldehyde with ethyl acetoacetate and malononitrile in the presence of trichloroacetic acid, and the structure was finally proved by X-ray analysis. The visualization of molecular interaction was carried out through Hirshfeld surface analysis and ESP. The atomic charges, HOMO, LUMO, and electrostatic potential were also studied to explore the insight of the molecule deeper, and then, natural bonding orbitals (NBO) and non-linear optical properties (NLO) were calculated to reveal the interactions that happen to be between the filled and vacant orbitals. Afterwards, molecular docking studies predicted the compound binding mode fits in the minor groove of DNA and remained interacts via stable bonding as validated by molecular dynamics simulations. The binding energy estimation also affirmed domination van der Waals and electrostatic energies. Lastly, the compound was found as good drug-like molecule and had good pharmacokinetic profile with exception of toxic moieties.

In the title compound, C18H26BrNO, the dihydroindolone unit is slightly twisted. The n-decyl chains are fully extended and intercalate to form hydrophobic regions. The polar head groups are associated through C–H···O hydrogen bonds and C–Br···π(ring) interactions. In this study, we efficiently synthesized 5-bromo-1-decylindolin-2-one without isolation of the intermediate hydrazone by the Wolff–Kishner reduction of 2-(5-bromo-1-decyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene)propanedinitrile with hydrazine hydrate.

Diabetes affects a large population of the globe and is considered as a leading cause of death. Many synthetic and natural inhibitors have been developed for diabetes treatment. Herein, we report the potential antidiabetic activity of two new heterocyclic systems, namely 3.6-dimethyl-5-oxo-pyrido[3,4f][1,2,4]triazepino[2,3-a]benzimidazole (I) and 10-amino-2-methyl-4-oxo pyrimido[1,2-a]benzimidazole (II) against three related enzymes: α-amylase, α-glucosidase and β-galactosidase. Compounds I and II were synthesized by the action of DMF-DMA and dimethyl sulfate in the presence of water on 2-methyl-3H-benzimidazolo[1,2b][1,2,4]triazepin-4(5H)-one, and are characterized by single X-ray diffraction. The binding interaction modes in the active sites of I and II and targeted enzymes (stable complexes ligand-receptor) are emphasized using the molecular docking approach by applying the Lamarckian genetic algorithm method. Furthermore, plausible mechanisms have been proposed explaining their synthesis. Hirshfeld surface analysis reveals the nature of molecular interactions and fingerprint plots provide information about the percentage contribution from each individual molecular contact to the structure surface. Graphical abstract Left Molecular packing of 1,4-dimethyl-2-oxo-pyrimido[1,2-a]benzimidazole hydrate. Right Docking active site of α-glucosidase.

In addition to Cryptosporidium being recognized as a very important cause of morbidity and mortality among humans, it is also an important economical problem with hundreds of outbreaks reported throughout the world every year and in agriculture where it affects mostly young animals. Transmission of Cryptosporidium is often by oral route through water and food. Although Cryptosporidium is most prevalent in resource-constrained areas, the majority of studies on the disease transmission have been conducted in developed countries. The control of Cryptosporidium has progressed over time, and with the development of new and more powerful methods in diagnostics and genomics, it has become much easier to detect Cryptosporidium and conduct genotypic analysis which could help to identify the sources of infection via anthroponotic (Cryptosporidium hominis) or both anthroponotic and zoonotic (Cryptosporidium parvum) routes. While detection methods have improved, determining Cryptosporidium viability and, therefore, effectives of inactivation remains a challenge. Control measures are directed at reducing and/or preventing transmission of the infective oocysts to the humans and animals. The tough nature of the oocyst makes traditional water treatment processes such as coagulation/flocculation, sedimentation, filtration, and disinfection insufficient to remove the parasite. Nitazoxanide, the only FDA-approved drug for the treatment of cryptosporidiosis, may reduce oocyst shedding and can lead to both clinical and microbiological cure, but it is ineffective in HIV-positive and AIDS patients, and studies in malnourished children have mixed results. The investigation of the importance of traditional medicines used commonly in developing countries has undetermined efficacy, because of the lack of validated experimental models. Collaborative research between developed and developing countries is critical for the advancement of our understanding of the control measures to be used to stop the transmission of Cryptosporidium. An example of an international multidisciplinary partnership between two research institutions addressing innovative means toward interrupting Cryptosporidium transmission is discussed.

Inhibitive performance of 3-methylquinoxaline-2 (1H) -thione denoted (MQ = S) on mild steel corrosion in 1.0 M H3PO4 was investigated using electrochemical measurements. It is revealed that this product acts as an excellent corrosion inhibitor for mild steel in 1.0 M H3PO4 where its inhibition reaches 93% at 5 × 10−4 M and increases with immersion time. Potentiodynamic polarization curves indicated that this compound acts as a mixed-type inhibitor. In addition, the MQ = S has its inhibition at high temperature. It was found that the adsorption of this compound obeyed the Langmuir adsorption isotherm.

The effect of triazole (TR), 3-amino-1,2,4-triaz- ole(ATA)andcetyltrimethylammoniumbromide(CTAB)on the inhibition of brass corrosion in simulated cooling water system has been studied using electrochemical measure- ments, scanning electron microscopy (SEM) observations andenergydispersiveX-ray(EDX)analysis.Thepotentiody- namic polarization study reveals that these inhibitors inhibit both cathodic and anodic reactions, indicating a mixed-type control of inhibition and their inhibition depend on the nitro- gen number in their structure. It shows that the ATA is the bestinhibitor.TheinterferencebetweenCTABandTRderiv- atives against corrosion has been also studied. So, a large passive current plate is observed directly from the corrosion potentialinthepresenceofformulation.Inaddition,theoper- ationalparameterseffectontheperformanceofthisformula- tion is also investigated. Itshows that its inhibition efficiency increases with pH, immersion time and the presence of cor- rosion products and takes its performance by increasing in temperature. The SEM/EDX data confirm that the formula- tion is a corrosion and scale inhibitor.

Corrosion inhibition by 4-amino-1,2,4-triazole, 3-(2-pyridyl)-4-amino-1,2,4- triazole (2-PAT) and 3-(4-pyridyl)-4-amino-1,2,4-triazole (4-PAT) on mild steel in 1 M H3PO4 was investigated by weight loss, potentiodynamic polarization curves, and electrochemical impedance spectroscopy measurements. The results indicate that these compounds act as inhibitors retarding the cathodic corrosion reaction. Adsorption of triazoles derivatives on mild steel surface was also studied to examine basic information on the interaction between the inhibitors and the metal surface. It was found that the inhibitors adsorb on the metal surface following the Langmuir isotherm model. In addition, a synergism effect with KI was studied. It was found that the inhibition efficiency of triazole derivatives increases with iodide ions concentration to achieve 97 % at 5 × 10−4 M of KI. The temperature effect on the corrosion behavior of mild steel in 1 M H3PO4 in the absence and presence of 4-PAT with KI (mixture) was studied in the temperature range from 293 to 333 K. It is noted that the mixture retains its performance in this range. Finally, an adsorption mechanism of triazoles molecules with KI has been proposed and is discussed.

The corrosion rates of mild steel in 1 M H2SO4 in the presence of 3-methylquinoxalin-2(1H)-one (Q1) and 3-methylquinoxalin-2(1H)-thione (Q2) were evaluated using weight loss, potentiodynamic polarization, and electrochemical impedance spectroscopy measurements. It is seen that the inhibition efficiencies increase with concentration of both inhibitors and the Q2 performed excellently as a corrosion inhibitor with its efficiency attaining more than 99 % at 10−3 M. In addition, it is noted that the inhibition efficiency of Q1 decreases while that of Q2 increases with immersion time. On the other hand, there was only a slight effect of temperature on the performance of Q2. The apparent activation energies, enthalpies, and entropies of the dissolution process and the free energies for the adsorption process in the presence of Q2 are determined and are discussed. Adsorption of Q2 on mild steel surface was investigated to consider basic information on the interaction between the inhibitor and the metal surface. It was found to obey the Langmuir adsorption isotherm.