Detail publikačního výsledku

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

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

Originální název

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

Anglický název

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

Druh

Stať ve sborníku mimo WoS a Scopus

Originální abstrakt

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.

Anglický abstrakt

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.

Klíčová slova

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

Klíčová slova v angličtině

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

Autoři

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

Vydáno

25.04.2023

Nakladatel

Brno University of Technology

Místo

Brno, Czech Republic

Kniha

PROCEEDINGS II OF THE 29TH STUDENT EEICT 2023

Strany od

1

Strany do

5

Strany počet

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="1--5",
  publisher="Brno University of Technology",
  address="Brno, Czech Republic",
  url="https://www.eeict.cz/download"
}