Journal ArticleDOI
Analysis of the interaction behavior between Nano-Curcumin and two human serum proteins: combining spectroscopy and molecular stimulation to understand protein-protein interaction.
Parisa Mokaberi,Fatemeh Babayan-Mashhadi,Zeinab Amiri Tehrani Zadeh,Mohammad Reza Saberi,Jamshidkhan Chamani +4 more
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TLDR
The induced conformational changes of two proteins throughout the binding of Nano-CUR to HSA and HTF as binary and ternary systems are evaluated by employing the CD technique, while the formation of self-assemblies has been studied through MD simulation.Abstract:
In this study, we have investigated the effects of Nano-curcumin (Nano-CUR) binding on HSA-HTF interactions as binary and ternary systems, which had been done through multiple spectroscopic and MD ...read more
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Multi-spectroscopic investigation, molecular docking and molecular dynamic simulation of competitive interactions between flavonoids (quercetin and rutin) and sorafenib for binding to human serum albumin.
TL;DR: Serum albumin, the main protein in the plasma acts in the disposition of many drugs and therefore, is a model protein for investigating drug/ligand binding and alteration in the spectrophotometric and molecular docking properties of drug /ligand.
Journal ArticleDOI
Binding and drug displacement study of colchicine and bovine serum albumin in presence of azithromycin using multispectroscopic techniques and molecular dynamic simulation.
Tanveer A. Wani,Ahmed H. Bakheit,Abdulrahman A. Al-Majed,Nojood Altwaijry,Anwar Baquaysh,Ashwaq Aljuraisy,Seema Zargar +6 more
TL;DR: In this paper, the displacement interaction between colchicine and azithromycin on binding to BSA was evaluated using spectroscopic techniques, molecular docking and molecular dynamic simulation studies.
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Binding of colchicine and ascorbic acid (vitamin C) to bovine serum albumin: An in-vitro interaction study using multispectroscopic, molecular docking and molecular dynamics simulation study
Tanveer A. Wani,Nawaf A. Alsaif,Mohammed M. Alanazi,Ahmed H. Bakheit,Azmat Ali Khan,Seema Zargar +5 more
TL;DR: In this paper, the effect of colchicine on the binding of ascorbic acid (vitamin C) commonly prescribed in viral infections to bovine serum albumin (BSA) was evaluated using fluorescence spectroscopy, absorption spectra, molecular docking, and molecular dynamic simulation.
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Machine learning-integrated omics for the risk and safety assessment of nanomaterials
TL;DR: In this paper, the authors discuss the potential of combining integrative omics with machine learning in profiling nanomaterial safety and risk assessment and provide guidance for regulatory authorities as well, and they discuss the use of hyphenation of machine learning with biology to provide exclusive insights into the perturbations of delicate biological functions after integration with nano-materials.
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Preparation and characterization of iron-chelating peptides from whey protein: An alternative approach for chemical iron fortification.
TL;DR: The results suggest that whey protein derived peptide-iron complexes can be used as a potential alternative for chemical iron fortificants for food products and also as iron supplements.
References
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Principles of fluorescence spectroscopy
TL;DR: This book describes the fundamental aspects of fluorescence, the biochemical applications of this methodology, and the instrumentation used in fluorescence spectroscopy.
Journal ArticleDOI
Molecular dynamics with coupling to an external bath.
TL;DR: In this paper, a method is described to realize coupling to an external bath with constant temperature or pressure with adjustable time constants for the coupling, which can be easily extendable to other variables and to gradients, and can be applied also to polyatomic molecules involving internal constraints.
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GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
Mark Abraham,Teemu Murtola,Roland Schulz,Roland Schulz,Szilárd Páll,Jeremy C. Smith,Jeremy C. Smith,Berk Hess,Erik Lindahl,Erik Lindahl +9 more
TL;DR: GROMACS is one of the most widely used open-source and free software codes in chemistry, used primarily for dynamical simulations of biomolecules, and provides a rich set of calculation types.
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Canonical sampling through velocity rescaling
TL;DR: In this paper, the authors present a new molecular dynamics algorithm for sampling the canonical distribution, where the velocities of all the particles are rescaled by a properly chosen random factor.