Molecular Modeling Simulations to Predict Density and Solubility Parameters of Ionic Liquids

2016 ◽  
pp. 86-101
Keyword(s):  
Ionic Liquids ◽  
Molecular Modeling ◽  
Solubility Parameters

scholarly journals Practical Determination of the Solubility Parameters of 1-Alkyl-3-methylimidazolium Bromide ([CnC1im]Br, n = 5, 6, 7, 8) Ionic Liquids by Inverse Gas Chromatography and the Hansen Solubility Parameter

Molecules ◽  
2019 ◽  
Vol 24 (7) ◽  
pp. 1346 ◽  
Author(s):  
Qiao-Na Zhu ◽  
Qiang Wang ◽  
Yan-Biao Hu ◽  
Xawkat Abliz
Keyword(s):  
Gas Chromatography ◽  
Ionic Liquids ◽  
Physicochemical Properties ◽  
Solubility Parameter ◽  
Room Temperature ◽  
Inverse Gas Chromatography ◽  
Retention Volume ◽  
Solubility Parameters ◽  
Hansen Solubility Parameter ◽  
Hansen Solubility

The physicochemical properties of four 1-alkyl-3-methylimidazolium bromide ([CnC1im]Br, n = 5, 6, 7, 8) ionic liquids (ILs) were investigated in this work by using inverse gas chromatography (IGC) from 303.15 K to 343.15 K. Twenty-eight organic solvents were used to obtain the physicochemical properties between each IL and solvent via the IGC method, including the specific retention volume and the Flory–Huggins interaction parameter. The Hildebrand solubility parameters of the four [CnC1im]Br ILs were determined by linear extrapolation to be δ 2 ( [ C 5 C 1 im ] Br ) = 25.78 (J·cm−3)0.5, δ 2 ( [ C 6 C 1 im ] Br ) = 25.38 (J·cm−3)0.5, δ 2 ( [ C 7 C 1 im ] Br ) =24.78 (J·cm−3)0.5 and δ 2 ( [ C 8 C 1 im ] Br ) = 24.23 (J·cm−3)0.5 at room temperature (298.15 K). At the same time, the Hansen solubility parameters of the four [CnC1im]Br ILs were simulated by using the Hansen Solubility Parameter in Practice (HSPiP) at room temperature (298.15 K). The results were as follows: δ t ( [ C 5 C 1 im ] Br ) = 25.86 (J·cm−3)0.5, δ t ( [ C 6 C 1 im ] Br ) = 25.39 (J·cm−3)0.5, δ t ( [ C 7 C 1 im ] Br ) = 24.81 (J·cm−3)0.5 and δ t ( [ C 8 C 1 im ] Br ) = 24.33 (J·cm−3)0.5. These values were slightly higher than those obtained by the IGC method, but they only exhibited small errors, covering a range of 0.01 to 0.1 (J·cm−3)0.5. In addition, the miscibility between the IL and the probe was evaluated by IGC, and it exhibited a basic agreement with the HSPiP. This study confirms that the combination of the two methods can accurately calculate solubility parameters and select solvents.

Chameleonic Behavior of Ionic Liquids and Its Impact on the Estimation of Solubility Parameters

2011 ◽  
Vol 115 (44) ◽  
pp. 12879-12888 ◽  
Author(s):  
Marta L. S. Batista ◽  
Catarina M. S. S. Neves ◽  
Pedro J. Carvalho ◽  
Rafiqul Gani ◽  
João A. P. Coutinho
Keyword(s):  
Ionic Liquids ◽  
Solubility Parameters

Design, Synthesis and Biological Evaluation of Novel Heterocyclic Fluoroquinolone Citrate Conjugates as Potential Inhibitors of Topoisomerase IV: A Computational Molecular Modeling Studies

2020 ◽  
Vol 17 ◽  
Author(s):  
Tejeswara Rao Allaka ◽  
Naresh Kumar Katari ◽  
Sreekantha B. Jonnalagadda ◽  
Vasavi Malkhed ◽  
Jaya Shree Anireddy
Keyword(s):  
Molecular Modeling ◽  
Cell Line ◽  
Biological Evaluation ◽  
Solubility Parameters ◽  
Diffusion Method ◽  
Topoisomerase Iv ◽  
Protein Database ◽  
Standard Drug ◽  
Cell Line Hela ◽  
Derivatives Of

Background & Objective: A facile and efficient method for the synthesis of novel derivatives of FQ citrate conjugates with 1,2,4-triazoles and 1,3,4-oxadiazole scaffolds 8-11 using conventional as well as microwave irradiation methods was reported. Based on these original building blocks the new derivatives of 3, 7-disubstituted fluoroquinolones bearing the oxadiazolyl-triazole groups were obtained. These invaluable derivatives are of great interest in medicinal and pharmaceutical studies because of their important biological properties. Methods: All the reactions were examined under conventional as well as microwave mediated conditions. The structures of obtained compounds were confirmed by 1H NMR, 13C NMR, IR HRMS spectroscopy and elemental analysis. The antibacterial, antifungal activity of these compounds was screened against Gram-positive, Gram-negative bacteria and fungal stains by agar well diffusion method. Cytotoxic assay of the title compounds was evaluated against cervical carcinoma cell line (HeLa) by using MTT assay. The crystal structure of Quinolone-DNA cleavage complex of type IV topoisomerase from S. pneumoniae (PDB ID: 3RAE) complex were obtained from the Protein Database (PDB, http://www.rcsb.org). Molecular properties prediction-drug likeness by Molinspiration and Molsoft software, lipophilicity and solubility parameters using Osiris program. Results: A novel approach to the synthesis of benzylthio-1,2,4-triazole, 1,3,4-oxadiazoles core with regioisomeric norfloxacin citrate conjugates was developed. Among the title compounds 11b, 10a reveals pronounced activity against S. pneumoniae with minimum inhibitory concentrations 0.89, 0.96 mg/mL and MBCs of 2.95, 2.80 mg/mL respectively. Minimum fungicidal concentration (MFC) have been determined for each compound against two fungal strains. Compound 11b showed maximum anticancer activity against HeLa cell line with IC50 value 11.3 ± 0.41 comparable to standard drug DXN. For binding mode active site residues and docking energies (ΔG =-7.9 Kcal/mol) for ligand 9b exhibited highest hydrogen bonding (3.59274 A˚), Pi–Alkyl (5.14468 A˚) interactions with amino acid LEU479 of 3RAE protein. The compounds followed the Lipinski ‘Rule of five’ were synthesized for antimicrobial and anticancer screening as oral bioavailable drugs/leads. Maximum drug likeness model score 1.52, 1.41 was found for compounds 10d, 11b. Conclusion: The present work, through simple synthetic approaches, led to the development of novel hybrids of fluoroquinolone containing citrate-triazole-oxadiazole pharmacophores that exhibited remarkable biological activities against different microorganisms and cell line. The compounds showed suitable drug like properties and are expected to present good bioavailability profile. An efficient combination of molecular modeling and biological activity provided an insight into QSAR guide lines that could aid in further development and optimization of the norfloxacin derivatives.

The piroxicam complex of cobalt(II): Synthesis in two different ionic liquids, structure, DNA- and BSA interaction and molecular modeling

2014 ◽  
Vol 409 ◽  
pp. 379-389 ◽  
Author(s):  
Farivash Darabi ◽  
Hassan Hadadzadeh ◽  
Malihe Ebrahimi ◽  
Taghi Khayamian ◽  
Hadi Amiri Rudbari
Keyword(s):  
Ionic Liquids ◽  
Molecular Modeling ◽  
Bsa Interaction
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