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Solvent properties of ionic liquids on complex formation of Ni(II) ion with molecular liquids.
Anal Sci
March 2025
Department of Chemistry and Applied Chemistry, Faculty of Science and Engineering, Saga University, Honjo-Machi, Saga, 840-8502, Japan.
Room-temperature ionic liquids (ILs) attract much attention as green solvents because of their negligible volatility and non-flammability. In analytical chemistry, the application of ILs to chemical separation and solvent extraction has been investigated. However, there have been a smaller number of reports on the mechanisms of chemical equilibria in the solvents of ILs at a molecular level.
View Article and Find Full Text PDFUnraveling the impact of binary ternary alcohol solutions on the conformation and solvation of the SARS-CoV-2 receptor-binding domain.
Phys Chem Chem Phys
March 2025
Molecular Simulation Laboratory, Department of Chemistry, National Institute of Technology, Rourkela - 769008, India.
The use of alcohol as hand sanitizer to prevent the spread of contamination of SARS-CoV-2 is known. In this work, a series of atomistic molecular dynamics (MD) simulations were carried out with the receptor-binding-domain (RBD) of SARS-CoV-2 in different aqueous binary and ternary mixtures of concentrated ethanol, -propanol (-pr), and iso-propanol (iso-pr) solutions to elucidate the structural alteration of RBD at ambient and elevated temperature and to understand RBD's interactions with the host cellular receptor ACE2. Computation of several structural metrics like RMSD, , and fraction of native contacts along with the construction of a 2D-free energy landscape suggests that among all the water-alcohol(s) solutions, the structural transition of RBD conformation was more pronounced in the water-etoh-iso-pr mixture under ambient conditions which further altered significantly and RBD adopted partially unfolded states at 350 K, as compared to the native form.
View Article and Find Full Text PDFMechanistic Insight on Ethanol Driven Swelling and Disruption of Cholesterol Containing Biomimetic Vesicles From Coarse-Grained Molecular Dynamics.
J Comput Chem
March 2025
Department of Chemistry, Indian Institute of Technology Delhi, Hauz Khas, New Delhi, India.
We have performed coarse-grained (CG) molecular dynamics (MD) simulations to delineate the impact of ethanol (EtOH) on cholesterol (CHOL) containing biomimetic bilayer and vesicle composed of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) lipids. We have first deduced the missing interaction parameters for the POPC-CHOL-EtOH-water system within the SPICA/SDK CG force-field (CG-FF). By monitoring the electron density profiles, the orientational order parameter, and reproducing the all-atom MD-derived free energy for the insertion of ethanol from the bulk aqueous phase to the hydrophobic core of the POPC-CHOL lipid bilayer, we successfully determined all the missing non-bonding interaction parameters for the POPC-CHOL-EtOH-water system.
View Article and Find Full Text PDFPhytochemical Analysis, Computational Study, and in vitro Assay of Inflorescence Extract Towards Inducible Nitric Oxide Synthase.
J Exp Pharmacol
March 2025
School of Mathematics and Statistics, Victoria University of Wellington, Wellington, New Zealand.
Background: Overproduction of nitric oxide (NO), catalyzed by inducible nitric oxide synthase (iNOS), in the gastric mucosa, contributes to the inflammatory process caused by oxidative stress. Current medications for gastric ulcers, such as proton pump inhibitors and histamine-2 receptor antagonists, have been reported to generate adverse reactions.
Purpose: To obtain the phytochemical profile of inflorescence extract, computational studies, and in vitro assay of the extract towards iNOS.
Identification of (L.) Merr as a Novel Potential Therapeutic Agent Against COVID-19 and Pharyngitis.
Molecules
February 2025
School of Pharmacy, Guangdong Pharmaceutical University, Guangzhou 510006, China.
Individuals infected with COVID-19 often experience the distressing discomfort of pharyngitis. Thus, it is crucial to develop novel drugs to improve therapeutic options. In this study, we investigated the interaction between bioactive compounds isolated from (L.
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