Detail publikace

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

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

Originální název

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

Typ

prezentace, poster

Jazyk

angličtina

Originální abstrakt

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.

Klíčová slova

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

Autoři

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

Vydáno

30. 8. 2023

Nakladatel

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

Místo

Eindhoven, The Netherlands

Strany od

1

Strany do

2

Strany počet

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"
}