Unveiling the interaction modes of Imiquimod with DNA: Biophysical and computational studies

10 pags., 11 figs., 3 tabs.

Detalles Bibliográficos
Autores: Takkella, Dineshbabu, Sharma, Sudhanshu, Vishwakarma, Jyoti, Cerezo, Javier, Martínez-Fernández, Lara, Gavvala, Krishna
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2024
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/357557
Acceso en línea:http://hdl.handle.net/10261/357557
https://api.elsevier.com/content/abstract/scopus_id/85173479214
Access Level:acceso abierto
Palabra clave:DNA-drug interactions
Fluorescence quenching
Intercalation
MD simulations
Time-resolved spectroscopy
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spelling Unveiling the interaction modes of Imiquimod with DNA: Biophysical and computational studiesTakkella, DineshbabuSharma, SudhanshuVishwakarma, JyotiCerezo, JavierMartínez-Fernández, LaraGavvala, KrishnaDNA-drug interactionsFluorescence quenchingIntercalationMD simulationsTime-resolved spectroscopy10 pags., 11 figs., 3 tabs.Herein the manuscript, we report the interaction of an important drug, Imiquimod (IMQ), with Calf Thymus Deoxyribonucleic Acid (ct-DNA). Despite of being used IMQ in multiple medicinal applications such as immune response modifier, antitumor and antiviral drug its interaction with DNA is not studied yet. To understand their interaction and characterize the binding mechanism between groove and intercalation modes, we used various spectroscopic tools. Fluorescence quenching, time-resolved emission, steady state anisotropy technique, ethidium bromide (EtBr), and 4′,6-diamidino-2-phenylindole (DAPI) displacement assays provided us biophysical aspects of IMQ-DNA interactions. All the above studies revealed the binding mode as intercalation mechanism. Circular Dichroism (CD) also well corroborated the intercalation of IMQ into DNA. Thermodynamic parameters of these binding interactions were interpreted with the help of temperature dependent spectroscopic studies characterizing the interaction as enthalpy driven. Further, the binding interactions is explored with the help of molecular docking studies. Based on experimental and computational studies it was concluded that the drug binds to DNA via intercalation mode in AT-rich DNA sequences. These biophysical investigations not only improve our comprehension of IMQ's therapeutic effectiveness but also clarifies the sequence dependent binding processes underlying comparable drug-DNA interactions.K.G. is thankful to the Science and Engineering Research Board (SERB – SRG/2020/000248), Government of India for the generous research grant. D.T. and S.S. are thankful to the University Grants Commission (UGC), India for their research fellowships. Authors thank Indian Institute of Technology Hyderabad for providing the research facilities. JC and LMF acknowledge computational resources provided by Centro de Calculo Cientıfico at Universidad Autonoma de Madrid (CCC-UAM)Peer reviewedElsevierScience and Engineering Research Board (India)University Grants Commission (India)Universidad Autónoma de Madrid#NODATA#Sharma, Sudhanshu [0009-0001-7474-8914]#NODATA#Cerezo, Javier [0000-0003-4820-4371]#NODATA#Gavvala, Krishna [0000-0001-7438-2716]202420242024info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Postprintinfo:eu-repo/semantics/acceptedVersionhttp://hdl.handle.net/10261/357557https://api.elsevier.com/content/abstract/scopus_id/85173479214reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)InglésJournal of Photochemistry and Photobiology A: Chemistryhttps://doi.org/10.1016/j.jphotochem.2023.115190Noinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/3575572026-05-22T06:33:51Z
dc.title.none.fl_str_mv Unveiling the interaction modes of Imiquimod with DNA: Biophysical and computational studies
title Unveiling the interaction modes of Imiquimod with DNA: Biophysical and computational studies
spellingShingle Unveiling the interaction modes of Imiquimod with DNA: Biophysical and computational studies
Takkella, Dineshbabu
DNA-drug interactions
Fluorescence quenching
Intercalation
MD simulations
Time-resolved spectroscopy
title_short Unveiling the interaction modes of Imiquimod with DNA: Biophysical and computational studies
title_full Unveiling the interaction modes of Imiquimod with DNA: Biophysical and computational studies
title_fullStr Unveiling the interaction modes of Imiquimod with DNA: Biophysical and computational studies
title_full_unstemmed Unveiling the interaction modes of Imiquimod with DNA: Biophysical and computational studies
title_sort Unveiling the interaction modes of Imiquimod with DNA: Biophysical and computational studies
dc.creator.none.fl_str_mv Takkella, Dineshbabu
Sharma, Sudhanshu
Vishwakarma, Jyoti
Cerezo, Javier
Martínez-Fernández, Lara
Gavvala, Krishna
author Takkella, Dineshbabu
author_facet Takkella, Dineshbabu
Sharma, Sudhanshu
Vishwakarma, Jyoti
Cerezo, Javier
Martínez-Fernández, Lara
Gavvala, Krishna
author_role author
author2 Sharma, Sudhanshu
Vishwakarma, Jyoti
Cerezo, Javier
Martínez-Fernández, Lara
Gavvala, Krishna
author2_role author
author
author
author
author
dc.contributor.none.fl_str_mv Science and Engineering Research Board (India)
University Grants Commission (India)
Universidad Autónoma de Madrid
#NODATA#
Sharma, Sudhanshu [0009-0001-7474-8914]
#NODATA#
Cerezo, Javier [0000-0003-4820-4371]
#NODATA#
Gavvala, Krishna [0000-0001-7438-2716]
dc.subject.none.fl_str_mv DNA-drug interactions
Fluorescence quenching
Intercalation
MD simulations
Time-resolved spectroscopy
topic DNA-drug interactions
Fluorescence quenching
Intercalation
MD simulations
Time-resolved spectroscopy
description 10 pags., 11 figs., 3 tabs.
publishDate 2024
dc.date.none.fl_str_mv 2024
2024
2024
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Postprint
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/357557
https://api.elsevier.com/content/abstract/scopus_id/85173479214
url http://hdl.handle.net/10261/357557
https://api.elsevier.com/content/abstract/scopus_id/85173479214
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Journal of Photochemistry and Photobiology A: Chemistry
https://doi.org/10.1016/j.jphotochem.2023.115190
No
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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