Publication result detail

Unveiling HDAC8 antagonists for breast cancer therapy via molecular modeling

Vaishali Pankaj, Inderjeet Bhogal, Sudeep Roy

Original Title

Unveiling HDAC8 antagonists for breast cancer therapy via molecular modeling

English Title

Unveiling HDAC8 antagonists for breast cancer therapy via molecular modeling

Type

Paper in proceedings (conference paper)

Original Abstract

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.

English abstract

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.

Keywords

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

Key words in English

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

Authors

Vaishali Pankaj, Inderjeet Bhogal, Sudeep Roy

Released

10.01.2025

Publisher

IEEE

Location

Lisbon, Portugal

ISBN

979-8-3503-8622-6

Book

2024 IEEE International Conference on Bioinformatics and Biomedicine (BIBM)

ISBN

2156-1133

Periodical

IEEE-International Conference on Bioinformatics and Biomedicine (BIBM)

State

United States of America

Pages from

852

Pages to

855

Pages count

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="2156-1125",
  url="https://ieeexplore.ieee.org/document/10822550"
}