Molecular Modeling and Docking Studies of Some Benzodiazole Derivatives on the Protein of Staphylococcus aureus
A. S. Sony *
Sathyabama Institute of Science and Technology, Chennai, India.
Xavier Suresh
Dhanalakshmi Srinivasan College of Engineering and Technology, Chennai, India.
*Author to whom correspondence should be addressed.
Abstract
In this work, molecular modeling and docking studies of antimicrobial heterocyclic compounds were carried out using Auto Dock. Docking studies were carried out for Benzodiazole derivatives to study their affinity to Cell wall anchored (CWA) protein of Staphylococcus aureus. The docking studies of the compounds showed binding energies ranging from -7 to -5 kcal/mol against clumping factor A (ClfA), a CWA protein of Staphylococcus aureus, [PDB file:1N67]. Molecular modeling and docking studies of Benzodiazole derivatives show that the main action of the compounds is inhibition of cell wall adhesion.
Keywords: Antimicrobial, docking, Staphylococcus aureus, heterocyclic.