Influence of salt and temperature on the interaction of bovine serum albumin with cetylpyridinium chloride: Insights from experimental and molecular dynamics simulation

Hoque, Md. Anamul; Ahmed, Farid; Halim, Mohammad A.; Molla, Mohammad Robel; Rana, Shahed; Rahman, Mohammad Tariqur; Rub, Malik Abdul

doi:10.1016/j.molliq.2018.03.069

Cited by 52 publications

(10 citation statements)

References 52 publications

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“…The physicochemical interactions of a drug with biological surfaces can be imagined as an alternate approach to their interactions with surfactant micelles (Bhardwaj et al, ). This provides an understanding of more complex biological processes, such as the passage of various metabolites into blood stream, sustained drug stability, improved bioavailability, and biological profile of drugs, through cell membrane, as well as counteracts the side effects of the drug (Hoque et al, ; Mehta et al, ). Surfactants are the most clinically established nanosystems for drug delivery due to their ability to entrap both hydrophilic and hydrophobic drugs (Farías et al, ; Sharma et al, ).…”

Section: Introductionmentioning

confidence: 99%

Modulation in Aggregation Behavior of Cationic Surfactant in Presence of Fluoroquinolone Drug: A Physicochemical Approach

Pathania

Chauhan

2020

J Surfact & Detergents

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Measurements of density, speed of sound, conductivity, and fluorescence spectroscopy have been carried out to study the interactions between cationic surfactant cetyltrimethylammonium bromide in an aqueous solution of the fluoroquinolone drug at different concentrations and temperatures. Volumetric and compressibility parameters, such as apparent molar volumes (V φ ), isentropic compressibility (κ s ), and apparent molar isentropic compressibility (κ φ, s ), have been obtained from density and speed of sound. The critical micelle concentration (CMC) of cetyltrimethylammonium bromide (CTAB) is found to decrease with an increase in [antibiotic drug] and increase with an increase in temperature, accounting for the fact that hydrophilic dehydration plays a decisive role for micellization to take place. The various thermodynamic parameters indicate the spontaneity of micellization in the presence of drug moiety. The CMC values have been calculated using pyrene as a fluorescent probe at room temperature, and a good qualitative correlation is found to exist well with the CMC values determined using speed of sound and conductivity measurements.

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Section: Introductionmentioning

confidence: 99%

Modulation in Aggregation Behavior of Cationic Surfactant in Presence of Fluoroquinolone Drug: A Physicochemical Approach

Pathania

Chauhan

2020

J Surfact & Detergents

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“…Nevertheless, the incremental increase in conductivity undergoes deviation from the initial trend when a certain concentration of surfactant is developed. Such behavior was detected by many researchers in their studies which is mainly owing to the micelle creation [ 6 , 20 , 28 , 29 , 30 ]. The dependence of the specific conductivity, κ , on surfactant concentration is shown in Figure 1 .…”

Section: Resultsmentioning

confidence: 99%

“…Our previously published paper [ 20 ] and some other publications have delineated [ 21 , 22 ] the interactions between CPC and polymers/biopolymers in an aqueous medium, but examination of interaction of CPC ( Scheme 1 A) and polyvinyl pyrrolidone (PVP) ( Scheme 1 B) in presence of salts at various temperatures, such as in this present work, is rarely studied. Sodium chloride (NaCl), generally known as salt, is a necessary component of our bodies ability to absorb and transport nutrients, regulate blood pressure, and maintain fluid balance.…”

Section: Introductionmentioning

confidence: 99%

Influences of NaCl and Na2SO4 on the Micellization Behavior of the Mixture of Cetylpyridinium Chloride + Polyvinyl Pyrrolidone at Several Temperatures

Ahmed

Rub

Joy³

et al. 2022

Gels

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Herein, the conductivity measurement technique is used to determine the interactions that may occur between polyvinyl pyrrolidone (PVP) polymer and cetylpyridinium chloride (CPC) surfactant in the presence of NaCl and Na2SO4 of fixed concentration at variable temperatures (298.15–323.15 K) with an interval of 5 K. In the absence or presence of salts, we observed three critical micelle concentrations (CMC) for the CPC + PVP mixture. In all situations, CMC1 values of CPC + PVP system were found to be higher in water than in attendance of salts (NaCl and Na2SO4). Temperature and additives have the tendency to affect counterion binding values. Various physico-chemical parameters were analyzed and demonstrated smoothly, including free energy (ΔG0m), enthalpy (ΔH0m) and entropy change (ΔS0m). The micellization process is achieved to be spontaneous based on the obtained negative ΔG0m values. The linearity of the ΔHmo and ΔSmo values is excellent. The intrinsic enthalpy gain (ΔH0*m) and compensation temperature (Tc) were calculated and discussed with logical points. Interactions of polymer hydrophobic chains or the polymer + surfactant associated with amphiphilic surface-active drugs can employ a strong impact on the behavior of the gels.

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“…Computational methods to predict the T m (midpoint of temperature-induced protein unfolding curves) of proteins have also been proposed [ 23 ]. Moreover, salts affect widely different properties of proteins, such as their stability, solubility, and biological function [ 24 ]. Miao et al presented the local movement of residues and subsequent structures, depending on the combined action of the residues type, solvent concentration, and temperature [ 14 ].…”

Section: Introductionmentioning

confidence: 99%

Effects of the Temperature and Salt Concentration on the Structural Characteristics of the Protein (PDB Code 1BBL)

Shao

Zhang

et al. 2022

Polymers

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The effect of the temperature and salt solution on the structural characteristics of the protein 1BBL was investigated by molecular dynamics simulations. The paper presents simulation results regarding the non-bonded energy and the structural stability of the protein immersed in salt solutions with different concentrations and temperatures. Our work demonstrates that the electrostatic potential energy and van der Waals energy of the system show the opposite changes with the influence of the external environment. Since the electrostatic potential energy changes more obviously, it is dominated in the non-bonding interactions. The structural parameters, such as the root mean square deviation and the radius of gyration, increased initially and decreased afterward with the increase of the salt concentration. The protein presented the loose structure with a relative low stability when it was immersed in a monovalent solution with a salt concentration of 0.8 mol/L. The salt concentration corresponding to the maximum value of structural parameters in the monovalent salt solution was double that in the divalent salt solution. It was also concluded that the protein presented a compact and stable structure when immersed in salt solutions with a high concentration of 2.3 mol/L. The analysis of the root mean square deviation and root mean square fluctuation of the protein sample also exhibited that the structural stability and chain flexibility are strongly guided by the effect of the temperature. These conclusions help us to understand the structural characteristics of the protein immersed in the salt solutions with different concentrations and temperatures.

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Influence of salt and temperature on the interaction of bovine serum albumin with cetylpyridinium chloride: Insights from experimental and molecular dynamics simulation

Cited by 52 publications

References 52 publications

Modulation in Aggregation Behavior of Cationic Surfactant in Presence of Fluoroquinolone Drug: A Physicochemical Approach

Modulation in Aggregation Behavior of Cationic Surfactant in Presence of Fluoroquinolone Drug: A Physicochemical Approach

Influences of NaCl and Na2SO4 on the Micellization Behavior of the Mixture of Cetylpyridinium Chloride + Polyvinyl Pyrrolidone at Several Temperatures

Effects of the Temperature and Salt Concentration on the Structural Characteristics of the Protein (PDB Code 1BBL)

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