Hydrotropic Action of Cationic Hydrotrope p-Toluidinium Chloride on the Solubility of Sparingly Soluble Gliclazide Drug Molecule: A Computational Study

Journal of Chemical Information and Modeling
Shubhadip Das, Sandip Paul

Abstract

We perform classical molecular dynamics simulations of sparingly soluble drug gliclazide (GLC) and hydrotrope p-toluidinium chloride (PTOL) in water with a regime of PTOL concentrations. Our results demonstrate that PTOL starts to self-aggregate above its minimum hydrotrope concentration (MHC). Further, these PTOL aggregates create a mixed micellar-like framework in which the hydrophobic small tail part of most of the PTOL molecules direct toward the inside, whereas in order to make favorable contact with water molecules its hydrophilic ammonium group points outward. But, in order to make hydrogen bonds with GLC molecules, the polar groups of a few of the hydrotropes direct inward also. This provides an environment for the incorporation of the drug molecules into the mixed environment (hydrophobic as well as hydrophilic core) of PTOL clusters. The average number of hydrogen bond calculations indicates that PTOL aggregate does not have much effect on the average number of water-PTOL hydrogen bonds, but it has an influence on the average number of water-GLC, GLC-GLC, and GLC-PTOL hydrogen bonds. Both electrostatic and van der Waals energy components of drug and hydrotrope interactions play vital roles in the solubilization proces...Continue Reading

References

Feb 1, 1996·Journal of Molecular Graphics·W HumphreyK Schulten
Sep 1, 1996·Journal of Pharmaceutical Sciences·R E Coffman, D O Kildsig
Feb 5, 1996·Physical Review Letters·A Luzar, D Chandler
Mar 28, 2003·Journal of Pharmaceutical Sciences·Khouloud A AlkhamisWafa'a Y Al-Momani
Apr 30, 2004·Journal of Computational Chemistry·Junmei WangDavid A Case
Jul 13, 2005·Langmuir : the ACS Journal of Surfaces and Colloids·P BauduinW Kunz
Feb 7, 2006·Journal of Molecular Graphics & Modelling·Junmei WangDavid A Case
Feb 21, 2009·Journal of Computational Chemistry·L MartínezJ M Martínez
Jul 8, 2010·Journal of Pharmaceutical Sciences·Ji Young KimRodolfo Pinal
Aug 30, 2011·Langmuir : the ACS Journal of Surfaces and Colloids·Marios Hopkins HatzopoulosRobert Dyer
Sep 29, 2011·Acta Pharmaceutica : a Quarterly Journal of Croatian Pharmaceutical Society and Slovenian Pharmaceutical Society, Dealing with All Branches of Pharmacy and Allied Sciences·Vikas A Saharan, Pratim K Choudhury
Mar 23, 2012·The Journal of Physical Chemistry. B·Aliya O KasimovaMichael Möller
Dec 25, 2012·Journal of Chemical Theory and Computation·T SteinbrecherD A Case

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.