Interaction of cetyltrimethylammonium bromide with drug in aqueous/electrolyte solution: A combined conductometric and molecular dynamics method study

doi:10.1016/j.cjche.2017.06.016

Chinese Journal of Chemical Engineering ›› 2018, Vol. 26 ›› Issue (1): 159-167.DOI: 10.1016/j.cjche.2017.06.016

• Chemical Engineering Thermodynamics • 上一篇下一篇

Interaction of cetyltrimethylammonium bromide with drug in aqueous/electrolyte solution: A combined conductometric and molecular dynamics method study

Md. Anamul Hoque¹, Md. Masud Alam¹, Mohammad Robel Molla¹, Shahed Rana¹, Malik Abdul Rub^2,3, Mohammad A. Halim^4,5, Mohammed Abdullah Khan¹, Farida Akhtar¹

1 Department of Chemistry, Jahangirnagar University, Savar, Dhaka 1342, Bangladesh;
2 Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589, Saudi Arabia;
3 Center of Excellence for Advanced Materials Research, King Abdulaziz University, Jeddah 21589, Saudi Arabia;
4 Division of Quantum Chemistry, BICCB, The Red-Green Computing Centre, 218 Elephant Road, Dhaka 1205, Bangladesh;
5 Institut Lumière Matière, Université Lyon 1-CNRS, Université de Lyon, 69622 Villeurbanne Cedex, France

收稿日期:2017-01-25 修回日期:2017-06-02 出版日期:2018-01-28 发布日期:2018-03-01
通讯作者: Md.Anamul Hoque,E-mail address:ahoque_ju@yahoo.com

Interaction of cetyltrimethylammonium bromide with drug in aqueous/electrolyte solution: A combined conductometric and molecular dynamics method study

Md. Anamul Hoque¹, Md. Masud Alam¹, Mohammad Robel Molla¹, Shahed Rana¹, Malik Abdul Rub^2,3, Mohammad A. Halim^4,5, Mohammed Abdullah Khan¹, Farida Akhtar¹

1 Department of Chemistry, Jahangirnagar University, Savar, Dhaka 1342, Bangladesh;
2 Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589, Saudi Arabia;
3 Center of Excellence for Advanced Materials Research, King Abdulaziz University, Jeddah 21589, Saudi Arabia;
4 Division of Quantum Chemistry, BICCB, The Red-Green Computing Centre, 218 Elephant Road, Dhaka 1205, Bangladesh;
5 Institut Lumière Matière, Université Lyon 1-CNRS, Université de Lyon, 69622 Villeurbanne Cedex, France

Received:2017-01-25 Revised:2017-06-02 Online:2018-01-28 Published:2018-03-01
Contact: Md.Anamul Hoque,E-mail address:ahoque_ju@yahoo.com

摘要/Abstract

摘要： Interaction between beta-lactum antibiotic drug ciprofloxacin hydrochloride (CFH) and cationic surfactant cetyltrimethylammonium bromide (CTAB) was performed conductometrically in aqueous as well as in the occurrence of different salts (NaCl, KCl as well as NH₄Cl) over the temperature range of 298.15-323.15 K at the regular interval of 5 K. CFH drug has been suggested for the treatment of bacterial infections such as urinary tract infections and acute sinusitis. A clear critical micelle concentration (CMC) was obtained for pure CTAB as well as (CFH + CTAB) mixed systems. The decrease in CMC values of CTAB caused by the addition of CFH reveals the existence of the interaction between the components and therefore it is the indication of micelle formation at lower concentration of CTAB and their CMC values further decrease in attendance of salts. A nonlinear behavior in the CMC versus T plot was observed in all the cases. The ΔG_m⁰ values are found to be negative in present study systems demonstrated the stability of the solution. The values of ΔH_m⁰ and ΔS_m⁰ reveal the existence of hydrophobic and electrostatic interactions between CFH and CTAB. The thermodynamic properties of transfer for the micellization were also evaluated and discussed in detail. Molecular dynamic simulation disclosed that environment of water and salts have impact on the hydrophobic interaction between CFH and CTAB. In water and salts, CTAB adopts spherical micelle in which charged hydrophilic groups are interacted with waters whereas hydrophobic tails form the core of the micelle. This hydrophobic core region is highly conserved and protected. In addition, micelle formation is more favorable in aqueous NaCl solution than other solutions.

关键词: Ciprofloxacin hydrochloride, Cetyltrimethylammonium bromide, Molecular dynamics, Hydrophobic interaction, Salt effect

Abstract: Interaction between beta-lactum antibiotic drug ciprofloxacin hydrochloride (CFH) and cationic surfactant cetyltrimethylammonium bromide (CTAB) was performed conductometrically in aqueous as well as in the occurrence of different salts (NaCl, KCl as well as NH₄Cl) over the temperature range of 298.15-323.15 K at the regular interval of 5 K. CFH drug has been suggested for the treatment of bacterial infections such as urinary tract infections and acute sinusitis. A clear critical micelle concentration (CMC) was obtained for pure CTAB as well as (CFH + CTAB) mixed systems. The decrease in CMC values of CTAB caused by the addition of CFH reveals the existence of the interaction between the components and therefore it is the indication of micelle formation at lower concentration of CTAB and their CMC values further decrease in attendance of salts. A nonlinear behavior in the CMC versus T plot was observed in all the cases. The ΔG_m⁰ values are found to be negative in present study systems demonstrated the stability of the solution. The values of ΔH_m⁰ and ΔS_m⁰ reveal the existence of hydrophobic and electrostatic interactions between CFH and CTAB. The thermodynamic properties of transfer for the micellization were also evaluated and discussed in detail. Molecular dynamic simulation disclosed that environment of water and salts have impact on the hydrophobic interaction between CFH and CTAB. In water and salts, CTAB adopts spherical micelle in which charged hydrophilic groups are interacted with waters whereas hydrophobic tails form the core of the micelle. This hydrophobic core region is highly conserved and protected. In addition, micelle formation is more favorable in aqueous NaCl solution than other solutions.

Key words: Ciprofloxacin hydrochloride, Cetyltrimethylammonium bromide, Molecular dynamics, Hydrophobic interaction, Salt effect

Md. Anamul Hoque, Md. Masud Alam, Mohammad Robel Molla, Shahed Rana, Malik Abdul Rub, Mohammad A. Halim, Mohammed Abdullah Khan, Farida Akhtar. Interaction of cetyltrimethylammonium bromide with drug in aqueous/electrolyte solution: A combined conductometric and molecular dynamics method study[J]. Chinese Journal of Chemical Engineering, 2018, 26(1): 159-167.

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Interaction of cetyltrimethylammonium bromide with drug in aqueous/electrolyte solution: A combined conductometric and molecular dynamics method study

Interaction of cetyltrimethylammonium bromide with drug in aqueous/electrolyte solution: A combined conductometric and molecular dynamics method study

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