Detail publikace

Unveiling HDAC8 antagonists for breast cancer therapy via molecular modeling

Vaishali Pankaj, Inderjeet Bhogal, Sudeep Roy

Originální název

Unveiling HDAC8 antagonists for breast cancer therapy via molecular modeling

Typ

článek ve sborníku ve WoS nebo Scopus

Jazyk

angličtina

Originální abstrakt

Histone deacetylases (HDACs) are epigenetic enzymes that are crucial in tumor formation and are potential therapeutic targets for breast cancer treatment. HDACs catalyze the deacetylation of histone and nonhistone proteins. HDAC8 belongs to class I and is reported to be overexpressed in breast cancer initiation and its progression. HDAC8 interacts with the estrogen receptor (ER) and leads to transcriptional inactivation, thus formation of breast cancer. The present in-silico study involves molecular modeling approaches such as virtual screening, molecular docking, molecular dynamic simulations, free binding energy, and essential dynamic analysis to find HDAC8 antagonists for breast cancer treatment. The study unveils top three virtual hits as potential lead compounds for breast cancer therapy.

Klíčová slova

Histone deacetylases (HDACs), antagonists, breast cancer, molecular docking, simulations, free binding energy

Autoři

Vaishali Pankaj, Inderjeet Bhogal, Sudeep Roy

Vydáno

10. 1. 2025

Nakladatel

IEEE

Místo

Lisbon, Portugal

ISBN

979-8-3503-8622-6

Kniha

2024 IEEE International Conference on Bioinformatics and Biomedicine (BIBM)

ISSN

2156-1133

Periodikum

IEEE-International Conference on Bioinformatics and Biomedicine (BIBM)

Stát

Spojené státy americké

Strany od

852

Strany do

855

Strany počet

4

URL

https://ieeexplore.ieee.org/document/10822550

BibTex

@inproceedings{BUT191201,
  author="Vaishali {Pankaj} and Inderjeet {Bhogal} and Sudeep {Roy}",
  title="Unveiling HDAC8 antagonists for breast cancer therapy via molecular modeling",
  booktitle="2024 IEEE International Conference on Bioinformatics and Biomedicine (BIBM)",
  year="2025",
  journal="IEEE-International Conference on Bioinformatics and Biomedicine (BIBM)",
  pages="852--855",
  publisher="IEEE",
  address="Lisbon, Portugal",
  doi="10.1109/BIBM62325.2024.10822550",
  isbn="979-8-3503-8622-6",
  issn="2156-1133",
  url="https://ieeexplore.ieee.org/document/10822550"
}

Odpovědnost: Ing. Marek Strakoš