The Importance of Ionic Liquids and Applications on Their Molecular Modeling

2019 ◽  
pp. 206-230
Author(s):  
Sefa Celik ◽  
Ali Tugrul Albayrak ◽  
Sevim Akyuz ◽  
Aysen E. Ozel
Keyword(s):  
Ionic Liquids ◽  
Molecular Modeling ◽  
Biological Activities ◽  
Theoretical Models ◽  
Molecular Structures ◽  
Modeling Methods ◽  
Therapeutic Properties ◽  
Antibacterial And Antifungal ◽  
Large Cation

Ionic liquids are salts with melting points generally below 100 °C made of entirely ions by the combination of a large cation and a group of anions. Some ionic liquids are found to have therapeutic properties due to their toxic effects (e.g., anticancer, antibacterial, and antifungal properties). The determination of the most stable molecular structures, that is, the lowest energy conformer of these ionic liquids with versatile biological activities, is of particular importance. Density function theory (DFT) based on quantum mechanical calculation method, one of the molecular modeling methods, is widely used in physics and chemistry to determine the electronic structures of these stable geometries and molecules. With the theory, the energy of the molecule is determined by using the electron density instead of the wave function. It is observed that the theoretical models developed on the ionic liquids in the literature are in agreement with the experimental results because of electron correlations included in the calculation.

scholarly journals Advances in Structure Modeling Methods for Cryo-Electron Microscopy Maps

Molecules ◽  
2019 ◽  
Vol 25 (1) ◽  
pp. 82 ◽  
Author(s):  
Eman Alnabati ◽  
Daisuke Kihara
Keyword(s):  
Electron Microscopy ◽  
De Novo ◽  
Molecular Structures ◽  
Structure Modeling ◽  
Rapid Progress ◽  
Macromolecular Complexes ◽  
Modeling Methods ◽  
Cryo Electron Microscopy ◽  
Density Maps

Cryo-electron microscopy (cryo-EM) has now become a widely used technique for structure determination of macromolecular complexes. For modeling molecular structures from density maps of different resolutions, many algorithms have been developed. These algorithms can be categorized into rigid fitting, flexible fitting, and de novo modeling methods. It is also observed that machine learning (ML) techniques have been increasingly applied following the rapid progress of the ML field. Here, we review these different categories of macromolecule structure modeling methods and discuss their advances over time.

scholarly journals Gas–liquid interactions in solution

2005 ◽  
Vol 77 (3) ◽  
pp. 653-665 ◽  
Author(s):  
M. F. Costa Gomes ◽  
A. A. H. Pádua
Keyword(s):  
Molecular Structure ◽  
Computer Simulation ◽  
Ionic Liquids ◽  
Quantum Chemical ◽  
Molecular Structures ◽  
Gas Solubility ◽  
Free Energies ◽  
Solvent Interactions ◽  
Macroscopic Properties

Two approaches are followed to understand how molecular interactions influence the macroscopic properties of solutions: (1) experiment, through the determination of gas solubility, and (2) computer simulation, used to evaluate microscopic properties (structural and energetic). Examples of application of these approaches are considered in order to explain the properties of solutions containing fluorinated fluids or ionic liquids. The molecular structures and interactions are described by force fields built from ab initio quantum chemical calculations. These models allow the determination of free energies from computer simulations by using appropriate energy routes provided by statistical mechanics. The macroscopic properties related to the process of dissolution of several gases are interpreted in terms of the molecular structure of the solutions and of the solute–solvent interactions.

scholarly journals Chemical composition and antibacterial effect of Smyrnium olusatrum L. Fruit Essential Oil

2020 ◽  
Vol 10 (6) ◽  
pp. 577
Author(s):  
Saida Cherif Hamida ◽  
Imane Zalegh ◽  
Fairouz Saidi ◽  
Nabahat Benmanssour ◽  
M. Carmen González-Mas ◽  
...  
Keyword(s):  
Chemical Composition ◽  
Essential Oil ◽  
Inhibitory Concentration ◽  
Antibacterial Effect ◽  
Biological Activities ◽  
Inhibition Zone ◽  
Bacterial Strains ◽  
Gram Positive Bacteria ◽  
Therapeutic Properties

The plants of the <em>Apiaceae</em> family are mainly used for food purposes and their multiple therapeutic properties and biological activities. This study aims to determine the chemical composition of Essential Oil (EO) of the fruits of <em>Smyrnium olusatrum</em> L. obtained by hydrodistillation in Clevenger-type apparatus. GC/MS analyzed the EO and the antibacterial activity was evaluated against clinical bacterial strains by two complementary methods (Disc diffusion and micro-atmosphere) and determination of Minimal Inhibitory Concentration (MIC). The results of chemical composition show that the EO is dominated by hydrocarbon monoterpenes (55,95%). The antibacterial effect shows that Gram-positive bacteria are the most sensitive to the inhibitory action of EO with inhibition zone diameters (DZI) ranging from 18 to 20 mm for <em>Staphylococcus aureus</em> and <em>Streptococcus faecium</em> strains. The same results were reported with the micro-atmosphere

In Vitro Antifunal Potential of Morganella morganii and Determination of its Chemical Composition by Gas Chromatography-Mass Spectrometry

2017 ◽  
Vol 8 (02) ◽  
Author(s):  
Sabreen A. Kamal
Keyword(s):  
Gas Chromatography ◽  
Biological Activities ◽  
Gas Chromatography Mass Spectrometry ◽  
Morganella Morganii ◽  
Highly Active ◽  
Gas Chromatography Mass Spectroscopy ◽  
Antibacterial And Antifungal ◽  
Anti Fungal

Bioactives were analyzed using gas chromatography-mass spectroscopy (GC-MS) techniques, then the in vitro antibacterial and antifungal activity of the methanolic extract was evaluated. GC-MS analysis of Morganella morganii revealed the existence of the Tricyclo[4.3.1.1(3.8)]undecan-1-amine, 3-Methoxybenzaldehyde semicarbazone, carboxaldehyde , 1-methyl-,oxime ,(Z)-(+), 1,5,5-Trimethyl-6-methylene-cyclohexene, 4-(2,5-Dihydro-3-methoxyphenyl)butylamine, Paromomycin , 9-Borabicyclo[3.31]nonane , 9-mercapto-, Benzenemethanol , 2-(2-aminopropoxy)-3-methyl, Acetamide , N-(6-acetylaminobenzothiazol-2-yl)-2-(adamantan, rin-6-carboxylic acid , 4-(2,5-Dihydro-3-methoxyphenyl)butylamine, N-(2,5-Dicyano-3,4-dihydro-2H-pyrrol-2-yl)-acetamide, 3,10-Dioxatricyclo [4.3.1.0(2,4)]dec-7-ene, 3-Cyclohex-3-enyl-propionic acid, Eicosanoic acid ,phenylmethyl ester, 3,7-Diazabicyclo[3.3.1]nonane , 9,9-dimethyl-, Dithiocarbamate , S-methyl-,N-(2-methyl-3-oxobutyl)-, dl-Homocysteine, 2-(2-Furyl)pyridine, 1,7-Dioxa-10-thia-4,13-diazacyclopentadeca-5,9,12-trione, 5,7-Dodecadiyn-1,12-diol, 1-(β-d-Arabinofuranosyl)-4-O-difluoromethyluracil, Uric acid, Pyrrolo[1.2-a]pyrazine-1,4-dione , hexahydro-,12-Methyl-oxa-cyclododecan-2-one, Phthalic acid , butyl undecyl ester, 9,12,15-Octadecatrienoic acid , 2,3-bis(acetyloxy)propyl ester, 1,2,4-Trioxolane-2-octanoic acid 5-octyl-, methyl ester, 12-Dimethylamino-10-oxododecanoic acid , Octahydrochromen-2-one, L-Aspartic acid , N-glycyl-,2H-Oxecin-2-one , 3,4,7,8,91,10-hexahydro-4-hydroxy-10-meth , Thiazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione , 2-amino-4-(2-ph, Dec-9-en-6-oxo-1-ylamide, 3,6,12-Trimethyl-1,4,7,10,13,16-hexaaza-cyclooctadecane, 2-lodohiistidine, 2,5-Piperazinedione ,3,6-bis(2-methylpropyl)-, 9-Octadecenamide , (Z)-, 3',8,8'-Trimethoxy-3-piperidyl-2,2'-binaphthalene-1,1',4,4'-tetra. Citrullus colocynthis (Crude) was very highly active (6.39±0.27) mm. The results of anti-fungal activity produced by Morganella morganii showed that the volatile compounds were highly effective to suppress the growth of Aspergillus terreus (5.613±0.23). Morganella morganii produce many important secondary metabolites with high biological activities. Based on the significance of employing bioactive compounds in pharmacy to produce drugs for the treatment of many diseases, the purification of compounds produced by Morganella morganii can be useful.

Synthesis, characterization and biological activities of 1,3,4-oxadiazole derivatives of nalidixic acid and their copper complexes

2019 ◽  
Author(s):  
Chem Int
Keyword(s):  
Nalidixic Acid ◽  
Copper Complexes ◽  
Biological Activities ◽  
Bidentate Coordination ◽  
Antibacterial And Antifungal Activities ◽  
Elemental Analyses ◽  
Oxadiazole Derivatives ◽  
Antibacterial And Antifungal ◽  
Derivatives Of ◽  
Substituted 1

A series of novel 1, 3, 4-oxadiazole analogues was synthesized from cyclization of hydrazones of substituted 1-ethyl-1,4-dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carbohydrazides were prepared from nalidixic acid. The structures of synthesized oxadiazole derivatives and their copper complexes were elucidated on the basis of FTIR, elemental analyses, 1H-NMR and atomic absorption spectral analysis. It was observed from spectral data that metal ligand ratio was 1:1 in all copper complexes and they were bidentate, coordination was found to be done through oxygen of 4-oxo group and nitrogen of oxadiazole ring. The synthesized compounds were further evaluated with biological activities and compared with parent hydrazones. Copper complexes possess antibacterial and antifungal activities better than the oxadiazoles while they have better antioxidant activity then copper complexes. Parent hydrazones were better in all biological activities than synthesized oxadiazoles.

Synthesis, Antimicrobial Evaluation and Docking Study of Novel Thiosemicarbazone clubbed with 1,2,3-Triazoles

2020 ◽  
Vol 16 ◽  
Author(s):  
Adinath D. Badar ◽  
Shubham M. Sulakhe ◽  
Mahesh B. Muluk ◽  
Naziya N. M. A. Rehman ◽  
Prashant P. Dixit ◽  
...  
Keyword(s):  
Binding Affinity ◽  
Biological Activities ◽  
Dna Gyrase ◽  
Docking Study ◽  
Antimicrobial Activities ◽  
Diffusion Method ◽  
Molecular Docking Study ◽  
Triazole Derivatives ◽  
Antibacterial And Antifungal

Background: Thiosemicarbazone, 1,2,3-triazole and their derivatives received great pharmaceutical importance due to their prominent biological activities. In the present study, the molecular hybrid thiosemicarbazone-1,2,3-triazoles derivatives were synthesized and screened for their antimicrobial activities. Methods: A series of thiosemicarbazone clubbed with 1,2,3-triazole derivatives were synthesized via click chemistry approach in good yields. The structures of synthesized compounds were assigned by their spectral data. The in vitro antimicrobial activity was performed by the agar well diffusion method. A molecular docking study was performed to identify the possible mode of action of synthesized derivatives. Results: The compounds 5d, 5h, 5i and 5k have exhibited excellent antimicrobial activities against both antibacterial and antifungal pathogens. The active thiosemicarbazone-1,2,3-triazole derivatives have shown excellent binding affinity towards DNA gyrase. Conclusion: The molecular hybrid thiosemicarbazone-1,2,3-triazole derivatives were synthesized. The newly synthesized compounds were evaluated for their antimicrobial activities. Few of the thiosemicarbazone-1,2,3-triazoles derivatives have exhibited good antimicrobial activities. They have been shown excellent binding affinity towards DNA gyrase.

Naphthoquinone-based hydrazone hybrids: synthesis and potent activity against cancer cell lines

2020 ◽  
Vol 16 ◽  
Author(s):  
Délis Galvão Guimarães ◽  
Arlan de Assis Gonsalves ◽  
Larissa Araújo Rolim ◽  
Edigênia Cavalcante Araújo ◽  
Victória Laysna dos Anjos Santos ◽  
...  
Keyword(s):  
Anticancer Activity ◽  
Cell Lines ◽  
Cancer Cell ◽  
Biological Activities ◽  
Supporting Electrolyte ◽  
Cancer Cell Lines ◽  
Molecular Structures ◽  
Cytotoxic Activities ◽  
Electrochemical Studies ◽  
Ic50 Values

Background: Natural naphthoquinones have shown diversified biological activities including antibacterial, antifungal, antimalarial, and cytotoxic activities. However, they are also compounds with acute cytotoxicity, immunotoxicity, carcinogenesis, and cardio- and hepatotoxicity, then the modification at their redox center is an interesting strategy to overcome such harmful activity. Objective: In this study, four novel semisynthetic hydrazones, derived from the isomers α- and β-lapachones (α and β, respectively) and coupled with the drugs hydralazine (HDZ) and isoniazid (ACIL), were prepared, evaluated by electrochemical methods and assayed for anticancer activity. Method: The semisynthetic hydrazones were obtained and had their molecular structures established by NMR, IR, and MS. Anticancer activity was evaluated by cell viability determined by reduction of 3-(4,5-dimethyl-2-thiazol)-2,5-diphenyl-2H-tetrazolium bromide (MTT). The electrochemical studies, mainly cyclic voltammetry, were performed, in aprotic and protic media. Result: The study showed that the compounds 2, 3, and 4 were active against at least one of the cancer cell lines evaluated, being compounds 3 and 4 the most cytotoxic. Toward HL-60 cells, compound 3 was 20x more active than β-lapachone, and 3x more cytotoxic than doxorubicin. Furthermore, 3 showed an SI value of 39.62 for HL-60 cells. Compound 4 was active against all cancer cells tested, with IC50 values in the range 2.90–12.40 μM. Electrochemical studies revealed a profile typical of self-protonation and reductive cleavage, dependent on the supporting electrolyte. Conclusion: These results therefore indicate that compounds 3 and 4 are strong candidates as prototypes of new antineoplastic drugs.

Sign in / Sign up

Export Citation Format

Share Document