Molecular dynamics simulations of hydrotropic solubilization and self-aggregation of nicotinamide

Journal of Pharmaceutical Sciences
Yong CuiYingqing Ran

Abstract

Hydrotropy is a phenomenon where the presence of a large quantity of one solute enhances the solubility of another solute. The mechanism of this phenomenon remains elusive and a topic of debate. This study employed molecular dynamics simulation to investigate the hydrotropic mechanism of a model system consisting of a hydrotropic agent, nicotinamide (NA), a poorly water-soluble solute, PG-300995 (PG), and water. Our study demonstrates that NA and PG undergo significant aggregation in the aqueous solution, a result correlating closely to the self-aggregation of NA under the same conditions. The correlations are found both structurally and dynamically, suggesting that the self-aggregation of NA may be a prerequisite, or at least a major contributor, to its hydrotropic effects. The self-aggregation of NA allows the segregation of the hydrophobic solute from water, a key step to ease the energy increase to the system. Energetic evidences directly show that the hydrotropic solubilization is favored in the presence of NA aggregation. These results are in strong support of the molecular aggregation hypothesis for hydrotropic solubilization. Additionally, it is found that the restoration of water-water HBs from the interference of the ...Continue Reading

References

Oct 1, 1990·Journal of Pharmaceutical Sciences·S P Shah, D R Flanagan
Aug 1, 1971·Journal of Pharmaceutical Sciences·A L ThakkarW L Wilham
Aug 1, 1996·Journal of Pharmaceutical Sciences·R E Coffman, D O Kildsig
Sep 1, 1996·Journal of Pharmaceutical Sciences·R E Coffman, D O Kildsig
Sep 3, 2002·International Journal of Pharmaceutics·Nina NiSamuel Yalkowsky
Apr 10, 2004·International Journal of Pharmaceutics·Shikha AgrawalG P Agrawal
Dec 1, 2004·Journal of Pharmaceutical Sciences·Yingqing RanSamuel H Yalkowsky
Jan 2, 2008·The Journal of Physical Chemistry. B·Bernhard SellnerUdo H Brinker

❮ Previous
Next ❯

Citations

Apr 15, 2011·Journal of Pharmaceutical Sciences·Yong Cui
Jun 21, 2015·European Journal of Pharmaceutical Sciences : Official Journal of the European Federation for Pharmaceutical Sciences·Haiying LiMingmao Chen
Aug 16, 2016·Journal of Pharmaceutical Sciences·John K Jackson, Kevin Letchford
Aug 22, 2014·The Journal of Physical Chemistry. B·Seishi Shimizu, Nobuyuki Matubayasi
Oct 7, 2016·Physical Chemistry Chemical Physics : PCCP·Seishi Shimizu, Nobuyuki Matubayasi
Nov 6, 2013·Physical Chemistry Chemical Physics : PCCP·Seishi ShimizuSteven Abbott
Apr 16, 2021·Langmuir : the ACS Journal of Surfaces and Colloids·Rabindranath PaulSandip Paul
Apr 9, 2013·The Journal of Physical Chemistry. a·Iker LeónJosé A Fernández
Dec 15, 2012·The Journal of Physical Chemistry. B·Jonathan J BoothSeishi Shimizu
Sep 3, 2011·The Journal of Physical Chemistry. B·Marion Collinet-FressancourtVéronique Nardello-Rataj
Aug 22, 2017·The Journal of Physical Chemistry. B·Shubhadip Das, Sandip Paul

❮ 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.

Related Papers

European Journal of Pharmaceutical Sciences : Official Journal of the European Federation for Pharmaceutical Sciences
M P EvstigneevD B Davies
International Journal of Pharmaceutics
Shikha AgrawalG P Agrawal
The Journal of Physical Chemistry. B
Jonathan J BoothSeishi Shimizu
© 2021 Meta ULC. All rights reserved