title: Spectroscopic and molecular docking studies on the interaction of troxerutin with DNA.
abstract: Troxerutin (TXER) is a derivative of naturally occurring bioflavonoid rutin. It possesses different biological activities in rising clinical world. The biological activity possessed by most of the drugs mainly targets on macromolecules. Hence, in the current study we have examined the interaction mechanism of TXER with calf thymus DNA (CT-DNA) by using various spectroscopic methods, isothermal titration calorimetry (ITC) and molecular docking studies. Further, DNA cleavage study was carried out to find the DNA protection activity of TXER. UV-absorption and emission spectroscopy showed low binding constant values via groove binding. Circular dichroism study indicates that TXER does not modify native B-form of DNA, and it retains the native B-conformation. Furthermore, no effective positive potential peak shift was observed in TXER-DNA complex during electrochemical analysis by which it represents an interaction of TXER with DNA through groove binding. Molecular docking study showed thymine guanine based interaction with docking score -7.09 kcal/mol. This result was compared to experimental ITC value. The DNA cleavage study illustrates that TXER does not cause any DNA damage as well as TXER showed DNA protection against hydroxyl radical induced DNA damage. From this study, we conclude that TXER interacts with DNA by fashion of groove binding.
authors: Department of Biochemistry and Molecular Biology, Pondicherry University, Puducherry 605 014, India.
authors: A
authors: A
authors: Subastri
authors: Department of Biochemistry and Molecular Biology, Pondicherry University, Puducherry 605 014, India.
authors: C H
authors: CH
authors: Ramamurthy
authors: Department of Biochemistry and Molecular Biology, Pondicherry University, Puducherry 605 014, India.
authors: A
authors: A
authors: Suyavaran
authors: Department of Biochemistry and Molecular Biology, Pondicherry University, Puducherry 605 014, India.
authors: R
authors: R
authors: Mareeswaran
authors: Department of Biochemistry and Molecular Biology, Pondicherry University, Puducherry 605 014, India.
authors: P
authors: P
authors: Lokeswara Rao
authors: Centre for Bioinformatics, Pondicherry University, Puducherry 605 014, India.
authors: M
authors: M
authors: Harikrishna
authors: Centre for Bioinformatics, Pondicherry University, Puducherry 605 014, India.
authors: M
authors: M
authors: Suresh Kumar
authors: Department of Chemistry, Periyar University, Salem 636 011, India.
authors: V
authors: V
authors: Sujatha
authors: Department of Biochemistry and Molecular Biology, Pondicherry University, Puducherry 605 014, India; Department of Medicine - Gastroenterology and Liver diseases, 625, Ullmann Building, Albert Einstein College of Medicine of Yeshiva University, Bronx, NY 10469, USA. Electronic address: tchinnasamy@hotmail.com.
authors: C
authors: C
authors: Thirunavukkarasu
mesh_terms: D000818:Animals; D002417:Cattle; D004247:DNA / Q000737:chemistry* / Q000378:metabolism; D006896:Hydroxyethylrutoside / Q000031:analogs & derivatives* / Q000737:chemistry / Q000378:metabolism; D008958:Models, Molecular; D008968:Molecular Conformation; D062105:Molecular Docking Simulation; D013057:Spectrum Analysis / Q000379:methods
chemical_list: D006896:Hydroxyethylrutoside; C005865:troxerutin; D004247:DNA; C427203:calf thymus DNA
keywords: DNA; Molecular docking; Spectroscopy; Troxerutin