Publication detail

Exploration of potential inhibitors of CrtM enzyme of Staphylococcus aureus using squalene synthase inhibitors: An in-silico study

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

Original Title

Exploration of potential inhibitors of CrtM enzyme of Staphylococcus aureus using squalene synthase inhibitors: An in-silico study

Type

article in a collection out of WoS and Scopus

Language

English

Original Abstract

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.

Keywords

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

Authors

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

Released

25. 4. 2023

Publisher

Brno University of Technology

Location

Brno, Czech Republic

Pages from

1

Pages to

5

Pages count

5

URL

https://www.eeict.cz/download

BibTex

@inproceedings{BUT183350,
  author="Inderjeet {Bhogal} and Vaishali {Pankaj} and Sudeep {Roy}",
  title="Exploration of potential inhibitors of CrtM enzyme of Staphylococcus aureus using squalene synthase inhibitors: An in-silico study",
  booktitle="PROCEEDINGS II OF THE 29TH STUDENT EEICT 2023",
  year="2023",
  pages="5",
  publisher="Brno University of Technology",
  address="Brno, Czech Republic",
  url="https://www.eeict.cz/download"
}