Publication detail

The role of cholesterol lowering drugs in modulating virulence in Staphylococcus aureus

BHOGAL, I. PANKAJ, V. ROY, S.

Original Title

The role of cholesterol lowering drugs in modulating virulence in Staphylococcus aureus

Type

presentation, poster

Language

English

Original Abstract

Staphylococcus aureus is a lethal pathogen involved in various diseases. Staphyloxanthin, a golden-colored carotenoid pigment of S. aureus contributes to its anti-oxidant activity for combating antimicrobial resistance inside the host cell. In present study, compounds with cholesterol lowering activity viz., squalestatin analogs were screened for inhibitory effect towards CrtM enzyme of S. aureus. We used structure-based drug design approach including molecular docking studies followed by molecular dynamics simulations and binding free energy calculations for the identification of cholesterol lowering agents against CrtM. The investigation reveals squalestatin analog 25 and squalestatin analog 36 as potential candidates. The in-depth analysis revealed important amino acids critical for binding into the active site of CrtM. The compounds under investigation were further screened down based on their in-silico ADMET analysis. This discovery serves as a proofof-concept against S. aureus virulence factor-based treatment.

Keywords

CrtM, docking, MM-GBSA, molecular dynamics, staphyloxanthin, virtual screening

Authors

BHOGAL, I.; PANKAJ, V.; ROY, S.

Released

30. 8. 2023

Publisher

20th IEEE Conference on Computational Intelligence in Bioinformatics and Computational Biology

Location

Eindhoven, The Netherlands

Pages from

1

Pages to

2

Pages count

2

URL

https://cmte.ieee.org/cis-bbtc/wp-content/uploads/sites/172/IEEE_CIBCB_2023_paper_2888.pdf

BibTex

@misc{BUT184551,
  author="Inderjeet {Bhogal} and Vaishali {Pankaj} and Sudeep {Roy}",
  title="The role of cholesterol lowering drugs in modulating virulence in Staphylococcus aureus",
  year="2023",
  pages="1--2",
  publisher="20th IEEE Conference on Computational Intelligence in Bioinformatics and Computational Biology",
  address="Eindhoven, The Netherlands",
  url="https://cmte.ieee.org/cis-bbtc/wp-content/uploads/sites/172/IEEE_CIBCB_2023_paper_2888.pdf",
  note="presentation, poster"
}