Docking and Molecular Dynamics Studies on DNA-Heterocyclic Enediynes Interaction to Identify the Preferred Binding Mode

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Docking and Molecular Dynamics Studies on DNA-Heterocyclic Enediynes Interaction to Identify the Preferred Binding Mode. / Гуреев, М.А.; Данилкина, Наталья Александровна ; Хлебников, Александр Феодосиевич ; Балова, Ирина Анатольевна.

в: Russian Journal of General Chemistry, Том 94, № Suppl 1, 21.03.2024, стр. S100-S119.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

BibTeX

@article{9e0f30d1a6764f3db5fa98e96d7c5af4,

title = "Docking and Molecular Dynamics Studies on DNA-Heterocyclic Enediynes Interaction to Identify the Preferred Binding Mode",

abstract = "Abstract: Enediyne antibiotics are a class of potent DNA-cleaving antitumor agents. Searching for promising analogs of enediyne antibiotics, the features of interaction with the DNA of enediynes fused with heterocycles have been studied using molecular modeling methods. Depending on their structure, 10-membered heteroenediynes can exhibit both intercalator properties and bind to the minor groove of DNA. Variation of the heterocyclic part annulated with the enediyne cycle as well as the attachment of substituents at the enediyne core makes it possible to change the DNA method of binding mode, from intercalation to minor groove-binding.",

keywords = "DNA intercalators, docking, enediyne antibiotics, ligands to minor groove of DNA, metadynamics",

author = "М.А. Гуреев and Данилкина, {Наталья Александровна} and Хлебников, {Александр Феодосиевич} and Балова, {Ирина Анатольевна}",

year = "2024",

month = mar,

day = "21",

doi = "10.1134/s1070363224140111",

language = "English",

volume = "94",

pages = "S100--S119",

journal = "Russian Journal of General Chemistry",

issn = "1070-3632",

publisher = "МАИК {"}Наука/Интерпериодика{"}",

number = "Suppl 1",

}

RIS

TY - JOUR

T1 - Docking and Molecular Dynamics Studies on DNA-Heterocyclic Enediynes Interaction to Identify the Preferred Binding Mode

AU - Гуреев, М.А.

AU - Данилкина, Наталья Александровна

AU - Хлебников, Александр Феодосиевич

AU - Балова, Ирина Анатольевна

PY - 2024/3/21

Y1 - 2024/3/21

N2 - Abstract: Enediyne antibiotics are a class of potent DNA-cleaving antitumor agents. Searching for promising analogs of enediyne antibiotics, the features of interaction with the DNA of enediynes fused with heterocycles have been studied using molecular modeling methods. Depending on their structure, 10-membered heteroenediynes can exhibit both intercalator properties and bind to the minor groove of DNA. Variation of the heterocyclic part annulated with the enediyne cycle as well as the attachment of substituents at the enediyne core makes it possible to change the DNA method of binding mode, from intercalation to minor groove-binding.

AB - Abstract: Enediyne antibiotics are a class of potent DNA-cleaving antitumor agents. Searching for promising analogs of enediyne antibiotics, the features of interaction with the DNA of enediynes fused with heterocycles have been studied using molecular modeling methods. Depending on their structure, 10-membered heteroenediynes can exhibit both intercalator properties and bind to the minor groove of DNA. Variation of the heterocyclic part annulated with the enediyne cycle as well as the attachment of substituents at the enediyne core makes it possible to change the DNA method of binding mode, from intercalation to minor groove-binding.

KW - DNA intercalators

KW - docking

KW - enediyne antibiotics

KW - ligands to minor groove of DNA

KW - metadynamics

UR - https://link.springer.com/article/10.1134/S1070363224140111

UR - https://www.mendeley.com/catalogue/fa63f854-ed63-398b-b6c7-64bd65b15cba/

U2 - 10.1134/s1070363224140111

DO - 10.1134/s1070363224140111

M3 - Article

VL - 94

SP - S100-S119

JO - Russian Journal of General Chemistry

JF - Russian Journal of General Chemistry

SN - 1070-3632

IS - Suppl 1

ER -

ID: 117831653