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  • Open access
  • 18 Reads

In this research, graphene-surface was used as adsorbent for the evaluation of the supramolecular interaction energies of Tetrodotoxin and molecular analogues using Merck Molecular Force Field (MMFF94). Energy values obtained for Tetrodotoxin supramolecular complexes with graphene sheet and analogues are comparable with values found for the same interaction study for Paralytic shellfish poisoning.

All optimized supramolecular complexes lying within an energy window of 2 kcal/mol. Higher adsorption capacity was found by a simulated reduced-GO sheet when comparing energy of TTX supramolecular complexes. These rGO interaction values from MMFF94 model results in a better predictive retention time pattern comparing chromatographic elution using a HPLC-Hypercarb column.

  • Open access
  • 36 Reads
Theoretical studies and computer modeling of supramolecular chemical systems: structure, properties and reactivity

The results of my research in fields of theoretical studies and computer modeling of supramolecular chemical systems were presented. The main attention was focused on theoretical studies in the following topics: cycloaddition and nucleophilic addition reactions involving substrates with multiple CC and CN bonds, their mechanisms, driving forces, kinetics and thermodynamics; consideration of the catalysis of hydrocarbons oxidation processes and their conversion to alcohols, ethers, aldehydes, ketones and carboxylic acids; investigations of various unusual types of non-covalent interactions (from quite trivial hydrogen bonds to more exotic σ-hole, π-hole and metallophilic interactions) in organic, organometallic and coordination compounds. Some fundamental issues of supramolecular chemical systems were also discussed (e.g. structure and properties of chemical compounds and their supramolecular associates; conformational transitions and rotation barriers of functional groups; nature of chemical bonds, orbital and charge factors; photophysical properties).

  • Open access
  • 34 Reads
Depolymerization of heparin benzyl ester in a flow system

The preparation of enoxaparin via the base promoted depolymerization is well known. In this paper we present our efforts to convert this preparation into a flow method, Streams of base and ester solutions are combined and heated in a flow reactor, Variations in flow rate, temperature and residence time were examined.

NMR analysis demonstrates that careful control of the reaction parameters affords enoxaparin-like material. Analysis was carried out by NMR spectroscopy and optimum conditions determined.

  • Open access
  • 30 Reads
Nanoencapsulation of 3-chloropropylaminobenzoate derivatives with potential insecticidal activity

Pests and weedy diseases are one of the problems for agricultural production. To combat these problems insecticides are used, but in recent times, insecticide resistance has increased. The search for new alternative pesticides to circumvent this limitation of the existing compounds is a current challenge. Aminobenzoic acid derivatives have shown various pharmacological properties, including pesticide activity giving these compounds the ability to work as alternatives to current pesticides.

Nanostructured materials have recently received increasing attention due to their unique properties and wide range of vital applications. Nanotechnology could efficiently support the use of various active compounds by encapsulating them in stable nanoformulations, such as nano-emulsions to improve their stability and effectiveness.

In the present work, 3-chloropropylaminobenzoate derivatives were synthesised, evaluated against their effect upon the viability of the insect cell line Sf9 (Spodoptera frugiperda) and nanoencapsulation studies of the most active compound were carried out. The most potent molecules reduced insect cell viability by around 40% at 100 µg/mL.

  • Open access
  • 53 Reads
Synthesis, Characterization and Molecular Docking of New Derivatives that Contain Thiazole Moieties and Study Antioxidant Properties

An important class of heterocyclic chemicals are thiazole derivatives, providing a wide spectrum of biological activities in the form of antibacterial and antifungal, anti-HIV, anti-hypertensive, anti-inflammatory, anti-cancer, anti-convulsant, anti-depressant, and anti-tuberculosis acts. In this study we are prepared some novel derivatives from cetirizine impurity (A) by reacting 1-((4-chlorophenyl)(phenyl) methyl)piperazine with 2-chloro acetyl chloride to prepared 2-chloro-1-(4-((4-chlorophenyl) (phenyl) methyl)piperazin-1-yl)ethan-1-one (1) then reacting with 2-aminothiazole derivatives to prepare the derivatives (2-11) .The reaction was monitored by thin-layer chromatography (TLC) technique. All new compounds were characterized by melting points, elemental analysis, FT-IR, 1H-NMR, and 13C-NMR spectroscopy. The molecular docking of these derivatives was also determined as anti-breast cancer by docking of prepared derivatives with (PDB:3eqm) protein by use (MOE 2015 program) and study of their efficient as antioxidant.

  • Open access
  • 36 Reads
Pb(II) adsorption by a calcium metal-organic framework

Among the water pollution sources, heavy metals are considered as the most hazardous, because of high toxicity to human health and badly damage the kidneys, brain and nerves as well as causing birth defects. Based on the promising feature of metal-organic frameworks, MOFs, they could act as a favorable candidate for heavy metal removal applications. A calcium-based metal-organic framework was synthesized by the deposition method using benzene-1,2,4,5-tetracarboxylate as linker. After characterization of the MOF performed using XRD, SEM and FTIR analyses, it was applied to efficient adsorption of Pb(II) pollutant ions. The potential of obtained MOF, [Ca(H2btec).H2O]n, H2btec: benzene-1,2,4,5-tetracarboxylic acid was investigated by the adsorption of Pb(II) ions in aqueous solution, separation of the adsorbent by centrifugation and finally measuring the residual Pb(II) ions by ICP-AES method.

  • Open access
  • 24 Reads
Medicinal traits of the phenolic compound from Foeniculum vulgare for oligomenorrhea

A phenolic compound in Foeniculum vulgare can improve human health. Foeniculum vulgar contains flavonoids, glycosides, and other constituents that are used for medicinal ailments. Trans-anethole, fenchone, and estragole essential oils are the main ingredients in F.vulgare seeds. The principle component of fennel oil, Anethole is having structural similarity with the synthetic oestrogen diethylstilboestrol which makes it an active estrogenic agent. Women with PCOS may exhibit obesity, amenorrhea, oligomenorrhea, infertility, or androgenic feature, which are characterized by the absence of ovulation and hyperandrogenism. Oligomenorrhea is a kind of irregular menstruation periods. Treatment of oligomenorrhea depends on the causes; the main cause of oligomenorrhea is polycystic ovarian syndrome (PCOS) present with 75%-85% experiencing infrequent periods. The review focuses on F. vulgare seeds as an advantageous addition to treat PCOS. Women with PCOS also have a lower level of hormone progesterone due to the absence or reduction in ovulation. Numerous phytoestrogen can be found in F. vulgare seeds, with less insulin resistance and lower blood sugar level, fennel phytoestrogen content is beneficial. It is also thought to aid in reducing the cellular imbalance that causes PCOS’s metabolic abnormalities.

  • Open access
  • 34 Reads
Antimicrobial activity of a Ba-MOF

Increasing the tolerance and resistance of pathogens to conventional antibiotics is a global health issue and there is a need to use effective and new substances. MOFs are highly functional materials with antimicrobial properties come from their composition, structure, and high internal volume, which could be a source for antimicrobial guest molecules integrated in the pore. In addition, MOF can contain more than one type of metal ion in the same structure. In this work, a metal-organic framework, [Ba(H2btec).H2O]n was synthesized by the deposition method using benzene-1,2,4,5-tetracarboxylic acid (H4btec) and Ba(NO3)2. Characterization of MOF was performed using XRD, XRF, FTIR, SEM analyses. The metal-organic framework used against gram-positive and gram-negative bacteria including Keleb peneumonia, Staph coccus aureus, Staph sapropphyticus, Esherichia coli.