2021
DOI: 10.1002/bio.4173
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Evaluation of the binding effect and cytotoxicity assay of 2‐Ethyl‐5‐(4‐methylphenyl) pyramido pyrazole ophthalazine trione on calf thymus DNA: spectroscopic, calorimetric, and molecular dynamics approaches

Abstract: With advances in new drug therapies, it is essential to understand the interactions between drugs and target molecules. In this study, we applied multiple spectroscopic techniques including absorbance, fluorescence, circular dichroism spectroscopy, viscosity, thermal melting, calorimetric, and molecular dynamics (MD) simulation to study the interaction between 2-Ethyl-5-(4-methylphenyl) pyramido pyrazole ophthalazine trione (PPF) and calf thymus DNA (ct DNA) in the absence or presence of histone H1. PPF exhibi… Show more

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Cited by 90 publications
(25 citation statements)
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“…As described in section “Fluorescence quenching,” different addition ratios of β-carotene caused different changes in the conformation of SPI. Moreover, with the increase of K a value, the binding affinity also raised, meaning a more stable bonding occurred, indicating an efficient interaction between SPI and BC that could be an excellent carrier in vivo being to take shape, which is consistence with the findings of Chamani et al ( 44 , 45 ).…”
Section: Resultssupporting
confidence: 83%
“…As described in section “Fluorescence quenching,” different addition ratios of β-carotene caused different changes in the conformation of SPI. Moreover, with the increase of K a value, the binding affinity also raised, meaning a more stable bonding occurred, indicating an efficient interaction between SPI and BC that could be an excellent carrier in vivo being to take shape, which is consistence with the findings of Chamani et al ( 44 , 45 ).…”
Section: Resultssupporting
confidence: 83%
“…Several experimental approaches including calorimetry and spectroscopy were used to evaluate the binding affinity among biomolecules; [26][27][28][29] recently, molecular modeling approaches have also prevailed to illustrate the detailed structures inside. [30][31][32] Here, we employed all-atom molecular dynamics (MD) simulations, alchemical free energy calculations, quantum chemical calculations, and non-covalent interaction (NCI) analysis, to extensively quantify the S-O swap effects in the molecular recognition. We also performed fluorescence polarization assays to validate our computational predictions.…”
Section: Introductionmentioning
confidence: 99%
“…Various spectroscopy methods are widely used to reveal molecular interactions, such as spectrophotometers, fluorescence spectroscopy, etc., circular dichroism (CD) ( 14 17 ). In addition, molecular docking, a simulation algorithm is also used to calculate the physical and chemical properties, spatial structure, and biological activity of protein or peptides ( 18 20 ). Based on the lock and key principle of ligand and receptor, molecular docking can calculate the detailed interaction information between receptor and ligand, to screen out potentially effective ACEI peptides ( 21 ).…”
Section: Introductionmentioning
confidence: 99%