A combined experimental and theoretical investigation of ruthenium(II)-hydrazone complex with DNA: Spectroscopic, nuclease activity, topoisomerase inhibition and molecular docking

Ruchi Gaur; Mohammad Usman

doi:10.1016/j.saa.2018.10.035

A combined experimental and theoretical investigation of ruthenium(II)-hydrazone complex with DNA: Spectroscopic, nuclease activity, topoisomerase inhibition and molecular docking

Ruchi Gaur^*, Mohammad Usman

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

A new Dichlorotetra(4-hydroxy-N′-(pyridin-4-ylmethylene)benzohydrazone)Ru(II) complex 1 has been synthesized and characterized using spectroscopic techniques. The structure of complex 1 has been optimized through ORCA computational programme package using B3LYP functionals. The complex binds efficiently with calf thymus DNA (CT-DNA) as monitored by UV–visible titrations (K_b = 4.8 × 10⁵), ethidium bromide displacement studies (K_sv = 1.39) as well as Circular Dichroism (CD) titrations. The complex intercalates with DNA base pairs. It shows cleavage of supercoiled (SC) DNA into nicked circular (NC) DNA efficiently via oxidative pathway. Complex 1 also inhibits Topoisomerase I (Topo I) relaxation activity at concentration < 20 μM. The molecular docking studies support that Topo I inhibition occur via blocking religation of G11 hydroxyl group.

Original language	English
Pages (from-to)	100-108
Number of pages	9
Journal	Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume	209
DOIs	https://doi.org/10.1016/j.saa.2018.10.035
State	Published - 15 Feb 2019
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2018 Elsevier B.V.

Keywords

Circular dichroism
DNA binding
Ethidium bromide
Gel electrophoresis
Molecular docking
Ru(II) complex
Topo I

ASJC Scopus subject areas

Analytical Chemistry
Atomic and Molecular Physics, and Optics
Instrumentation
Spectroscopy

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10.1016/j.saa.2018.10.035

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title = "A combined experimental and theoretical investigation of ruthenium(II)-hydrazone complex with DNA: Spectroscopic, nuclease activity, topoisomerase inhibition and molecular docking",

abstract = "A new Dichlorotetra(4-hydroxy-N′-(pyridin-4-ylmethylene)benzohydrazone)Ru(II) complex 1 has been synthesized and characterized using spectroscopic techniques. The structure of complex 1 has been optimized through ORCA computational programme package using B3LYP functionals. The complex binds efficiently with calf thymus DNA (CT-DNA) as monitored by UV–visible titrations (Kb = 4.8 × 105), ethidium bromide displacement studies (Ksv = 1.39) as well as Circular Dichroism (CD) titrations. The complex intercalates with DNA base pairs. It shows cleavage of supercoiled (SC) DNA into nicked circular (NC) DNA efficiently via oxidative pathway. Complex 1 also inhibits Topoisomerase I (Topo I) relaxation activity at concentration < 20 μM. The molecular docking studies support that Topo I inhibition occur via blocking religation of G11 hydroxyl group.",

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author = "Ruchi Gaur and Mohammad Usman",

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doi = "10.1016/j.saa.2018.10.035",

language = "English",

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A combined experimental and theoretical investigation of ruthenium(II)-hydrazone complex with DNA: Spectroscopic, nuclease activity, topoisomerase inhibition and molecular docking. / Gaur, Ruchi; Usman, Mohammad.
In: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Vol. 209, 15.02.2019, p. 100-108.

Research output: Contribution to journal › Article › peer-review

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AU - Gaur, Ruchi

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PY - 2019/2/15

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N2 - A new Dichlorotetra(4-hydroxy-N′-(pyridin-4-ylmethylene)benzohydrazone)Ru(II) complex 1 has been synthesized and characterized using spectroscopic techniques. The structure of complex 1 has been optimized through ORCA computational programme package using B3LYP functionals. The complex binds efficiently with calf thymus DNA (CT-DNA) as monitored by UV–visible titrations (Kb = 4.8 × 105), ethidium bromide displacement studies (Ksv = 1.39) as well as Circular Dichroism (CD) titrations. The complex intercalates with DNA base pairs. It shows cleavage of supercoiled (SC) DNA into nicked circular (NC) DNA efficiently via oxidative pathway. Complex 1 also inhibits Topoisomerase I (Topo I) relaxation activity at concentration < 20 μM. The molecular docking studies support that Topo I inhibition occur via blocking religation of G11 hydroxyl group.

AB - A new Dichlorotetra(4-hydroxy-N′-(pyridin-4-ylmethylene)benzohydrazone)Ru(II) complex 1 has been synthesized and characterized using spectroscopic techniques. The structure of complex 1 has been optimized through ORCA computational programme package using B3LYP functionals. The complex binds efficiently with calf thymus DNA (CT-DNA) as monitored by UV–visible titrations (Kb = 4.8 × 105), ethidium bromide displacement studies (Ksv = 1.39) as well as Circular Dichroism (CD) titrations. The complex intercalates with DNA base pairs. It shows cleavage of supercoiled (SC) DNA into nicked circular (NC) DNA efficiently via oxidative pathway. Complex 1 also inhibits Topoisomerase I (Topo I) relaxation activity at concentration < 20 μM. The molecular docking studies support that Topo I inhibition occur via blocking religation of G11 hydroxyl group.

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KW - Gel electrophoresis

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JO - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

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ER -

A combined experimental and theoretical investigation of ruthenium(II)-hydrazone complex with DNA: Spectroscopic, nuclease activity, topoisomerase inhibition and molecular docking

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

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