Journal ArticleDOI
New insights into the binding behavior of lomefloxacin and human hemoglobin using biophysical techniques: binary and ternary approaches
Parisa Mokaberi,Vida Reyhani,Zeinab Amiri-Tehranizadeh,Mohammad Reza Saberi,Sima Beigoli,Farzaneh Samandar,Jamshidkhan Chamani +6 more
TLDR
The overlap that had been induced between the fluorescence emission spectrum of Hb and the absorption spectrum of drugs is demonstrated, which has proved that there is a high probability to the occurrence of energy transfer from HB and LMF in the absence and presence of NRF.Abstract:
The interaction of hemoglobin (Hb) with lomefloxacin (LMF), in the absence and presence of norfloxacin (NRF) functioning as a binary and ternary system, has been analyzed through the utilization of different spectroscopic and molecular dynamics (MD) simulation techniques. The thermodynamic parameters have been calculated from the fluorescence data that were measured at three different temperatures. Considering the negative values of ΔH0 and ΔS0, it is indicated that the functionalities of van der Waals forces and hydrogen bonds are essential throughout the binding of LMF and NRF to Hb. The fluorescence spectra study of Hb, with regards to the binary and ternary systems, indicated that the fluorescence intensity decreased as a result of the drug enhancement, which proves that the interaction has occurred. The existing distance I between the donor and acceptor was gained using the Forster energy, which was in accordance with the fluorescence resonance energy transfer (FRET) and found to be 2.33 and 2.39 nm for the Hb–LMF and (Hb–NRF) LMF complexes, respectively. These numbers are indicative of the induced complex formation between Hb and the drugs in both systems. The properties of the Tyr and Trp residues were obtained through synchronous fluorescence results, the complex structure of Hb–LMF was observed to be altered in the absence and presence of NRF. The outcomes of circular dichroism (CD) represented the conformational changes of Hb that had occurred upon binding to LMF and NRF as the binary and ternary systems. Moreover, molecular modeling confirmed the experimental results which were obtained with regards to the binding of the Hb–LMF and (Hb–NRF) LMF complexes. The crucial functionality of the polar residues in the stability of the complexes was indicated by the interaction studies of LMF in the binary and ternary systems.read more
Citations
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Oil-in-water nanoemulsions comprising Berberine in olive oil: biological activities, binding mechanisms to human serum albumin or holo-transferrin and QMMD simulations.
TL;DR: The results of the simulation demonstrated that the Nano-Ber molecules were stabilized on the surface of final aggregates through both hydrophilic and hydrophobic interactions.
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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.
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Novel perspective into the interaction behavior study of the cyanidin with human serum albumin-holo transferrin complex: Spectroscopic, calorimetric and molecular modeling approaches
TL;DR: In this article , the authors examined the inducement of an interaction between two carrier proteins, human serum albumin (HSA) and human holo transferrin (HTF) within the presence of cyanidinin the form of binary and ternary systems, which was conducted by different spectroscopic, isothermal titration calorimetric (ITC), and molecular dynamics simulation techniques.
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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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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.
References
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Journal ArticleDOI
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