Category Ranking
98%
Total Visits
921
Avg Visit Duration
2 minutes
Citations
20
Article Abstract
This study aims to investigate the interaction between fluoranthene (FLA) and Bovine hemoglobin (BHb) by ultraviolet-visible (UV-vis) absorption, fluorescence, synchronous fluorescence, circular dichroism (CD) spectroscopy and molecular docking method. The results showed that the fluorescence intensity of BHb was declined with the increase of FLA concentration. The binding procedure was spontaneous mainly driven by hydrophobic force. The number of binding sites were 0.709 (298 K), and 1.41 (310 K). The binding constants were equal to 4.68 × 10 mol·L at 298 K and 6.17 × 10 mol·L at 310 K. The binding distance between FLA and the tryptophan residue of BHb was 4.50 nm. The results of UV-vis spectra, synchronous fluorescence and CD spectra revealed that FLA could change the conformation of BHb, which might affect the physiological functions of hemoglobin. Moreover, molecular modeling results showed that the fluorescence experimental results were in agreement with the results obtained by molecular docking.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1016/j.saa.2018.05.091 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Predicting HOMO-LUMO Gaps Using Hartree-Fock Calculated Data and Machine Learning Models.
J Chem Inf Model
September 2025
Department of Chemistry, Delaware State University, Dover, Delaware 19901, United States.
The calculation of the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap for chemical molecules is computationally intensive using quantum mechanics (QM) methods, while experimental determination is often costly and time-consuming. Machine Learning (ML) offers a cost-effective and rapid alternative, enabling efficient predictions of HOMO-LUMO gap values across large data sets without the need for extensive QM computations or experiments. ML models facilitate the screening of diverse molecules, providing valuable insights into complex chemical spaces and integrating seamlessly into high-throughput workflows to prioritize candidates for experimental validation.
View Article and Find Full Text PDFQuantum Chemical Modeling of Superbase-Mediated Self-Organization of Pyrroles from Acetylenes and Nitriles.
J Org Chem
September 2025
A.E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, 1 Favorsky St, Irkutsk 664033, Russian Federation.
In this work, the superbase-mediated self-organization of tetrasubstituted pyrroles from three molecules of acetylenes and one molecule of nitriles was theoretically investigated. On the example of interaction of phenylacetylene with benzonitrile in the KOBu/DMSO medium, three possible pathways of the assembly of 2-benzyl-3,5-diphenyl-4-phenylethynyl-1-pyrrole have been studied using a combined B2PLYP-D3/6-311+G**//B3LYP-D3/6-31+G* quantum chemical approach. The calculated activation barriers correspond to mild reaction conditions (room temperature for 15 min).
View Article and Find Full Text PDFExploring the molecular mechanism of Crohn's disease and rheumatoid arthritis: a bioinformatics and functional analysis approach.
Eur J Gastroenterol Hepatol
September 2025
Department of Gastroenterology, First Affiliated Hospital of Shantou University Medical College, Shantou.
Background: Crohn's disease (CD) and rheumatoid arthritis (RA) are autoimmune diseases. CD is known to be closely associated with RA. However, the mechanisms underlying these relationships remain unclear.
View Article and Find Full Text PDFMechanotransduction mechanisms in human erythrocytes: Fundamental physiology and clinical significance.
Channels (Austin)
December 2025
Biorheology Research Laboratory, Faculty of Health, Griffith University, Gold Coast, Australia.
The hallmarks of mechanosensitive ion channels have been observed for half a century in various cell lines, although their mechanisms and molecular identities remained unknown until recently. Identification of the bona fide mammalian mechanosensory Piezo channels resulted in an explosion of research exploring the translation of mechanical cues into biochemical signals and dynamic cell morphology responses. One of the Piezo isoforms - Piezo1 - is integral in the erythrocyte (red blood cell; RBC) membrane.
View Article and Find Full Text PDFHamiltonian Grid-Based QM/MM Method with Mean-Field Embedding for Simulating Arbitrary Slab Geometries.
J Chem Theory Comput
September 2025
Materials DX Research Center, National Institute of Advanced Industrial Science and Technology, Tsukuba Central 2, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan.
The quantum mechanics/molecular mechanics (QM/MM) method is a powerful approach for investigating solid surfaces in contact with various types of media, since it allows for flexible modeling of complex interfaces while maintaining an all-atom representation. The mean-field QM/MM method is an average reaction field model within the QM/MM framework. The method addresses the challenges associated with the statistical sampling of interfacial atomic configurations of a medium and enables efficient calculation of free energies.
View Article and Find Full Text PDF