Molecular Modeling and Docking Studies of Some Benzodiazole Derivatives on the Protein of Staphylococcus aureus

Main Article Content

A. S. Sony
Xavier Suresh

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.

Article Details

How to Cite
Sony, A. S., & Suresh, X. (2020). Molecular Modeling and Docking Studies of Some Benzodiazole Derivatives on the Protein of Staphylococcus aureus. Journal of Pharmaceutical Research International, 32(29), 102-110. https://doi.org/10.9734/jpri/2020/v32i2930890
Section
Original Research Article

References

Kluytmans JAN, Verbrugh H. Nasal carriage of Staphylococcus aureus : Epidemiology, Underlying Mechanisms, and Associated Risks. 1997;10(3):505-520.

Janet Jan-Roblero, Elizabeth García-Gómez, et al., Surface Proteins of Staphylococcus aureus, ISBN: 978-953-51-2984-4The Rise of Virulence and Antibiotic Resistance in Staphylococcus aureus. Available:http://dx.doi.org/10.5772/65976

Alasmary FAS, Snelling AM, Zain ME, Alafeefy AM, Awaad AS, Karodia N. Synthesis, and Evaluation of Selected Benzodiazole Derivatives as Potential Antimicrobial Agents. 2015;15206-15223. DOI:10.3390/molecules200815206

Tahlan S, Kumar S, Kakkar S, Narasimhan B. Benzodiazole scaffolds as promising antiproliferative agents: A review. BMC Chem. 2019;1-16. DOI:10.1186/s13065-019-0579-6

Staphylococcus T, Lacey KA, Leech JM, et al. cross. 2017;85(12):1-12.

Bikadi Z, Hazai E. Application of the PM6 semi-empirical method to modeling proteins enhances the docking accuracy of Auto Dock. J Cheminform. 2009;1(1):1- 16. DOI: 10.1186/1758-2946-1-15

Deivanayagam CCS, Wann ER, Chen W, et al. A novel variant of the immunoglobulin fold in surface adhesins of Staphylococcus aureus: Crystal structure of the fibrinogen-binding MSCRAMM, clumping factor A. EMBO J. 2002;21(24): 6660-6672. DOI:10.1093/emboj/cdf619

Bikadi, Z., Hazai, E. Application of the PM6 semi-empirical method to modeling proteins enhances docking accuracy of AutoDock J. Cheminf. 2009;1:15.

Lucia Pintilie and Amalia Stefaniu, Docking studies on novel analogs of 8- Chloro Quinolones against Staphylococus aureus. Available:http://dx.doi.org/10.5772/intechopen.72995

Wallace AC, Laskowski RA, Thornton JM. LIGPLOT: a program to generate schematic diagrams of protein-ligand interactions. Protein Eng. 1995;8(2):127–134. DOI: 10.1093/protein/8.2.127.