Deciphering the interaction of methotrexate with DNA: Spectroscopic and molecular docking study
| Autor: | Cheng-Zhang Yang, Di Zhang, Yan-Jun Hu, Chun-Yan Liang |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
musculoskeletal diseases
Stereochemistry Intercalation (chemistry) Iodide 02 engineering and technology 010402 general chemistry 01 natural sciences symbols.namesake chemistry.chemical_compound Berberine Materials Chemistry Physical and Theoretical Chemistry Spectroscopy chemistry.chemical_classification Chemistry Hydrogen bond 021001 nanoscience & nanotechnology Condensed Matter Physics Fluorescence Atomic and Molecular Physics and Optics In vitro 0104 chemical sciences Electronic Optical and Magnetic Materials symbols van der Waals force 0210 nano-technology DNA |
| Zdroj: | Journal of Molecular Liquids. 248:1-6 |
| ISSN: | 0167-7322 |
| DOI: | 10.1016/j.molliq.2017.10.017 |
| Popis: | Methotrexate (MTX), as one of the most significant controlling anti-rheumatism and antineoplastic medicine, which are of interest diverse pharmacological and biological activities. In this work, we determined the molecular interactions between MTX and deoxyribonucleic acid (DNA) based on the berberine (BH) as a fluorescent probe. UV–Vis spectroscopy and fluorescence studies suggested that this interaction process is predominantly a static process and intercalation of MTX into the double helix of hsDNA. The calculated negative values of enthalpy (− 60.43 kJ mol− 1) and entropy (− 127.62 J mol− 1 K− 1) revealed that the binding reaction was predominantly driven by hydrogen bonds and van der Waals interactions. The effects of iodide quenching studies, thermal denaturation and pH on DNA-BH-MTX system were studied to support the intercalative binding of MTX with hsDNA. Furthermore, molecular docking methods further confirmed the selective binding mode between MTX and hsDNA. These findings here are expected to benefit the pharmacological testing of MTX as well as clinical research and drug screening in vitro. |
| Databáze: | OpenAIRE |
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