HOME   |    PDF   |   


Title

Molecular docking-based screening of methicillin-resistant Staphylococcus aureus FEM proteins with FDA-approved drugs

 

Authors

Anjini Gayatri Akkiraju, Aishwaraya Badugu#, Aditi Das# & Someswar Rao Sagurthi*

 

Affiliation

Molecular Medicine Lab, Department of Genetics & Biotechnology, Osmania University, Hyderabad, Telangana, 500007, India;

 

Email

Anjini Gayatri Akkiraju - E-mail: anjini.akkiraju@osmania.ac.in
Aishwaraya Badugu E-mail: aishwaraya.badugu@gmail.com
Aditi Das - E-mail: aditi1234das@gmail.com
Someswar Rao Sagurthi - E-mail: drsomeswar@osmania.ac.in

 

Article Type

Research Article

 

Date

Received November 1, 2023; Revised November 30, 2023; Accepted November 30, 2023, Published November 30, 2023

 

Abstract

Antibiotic resistance stands as one of the most significant public health challenges in recent decades. FEM proteins are responsible for the synthesis of pentaglycine cross-bridge, a primary constituent of bacterial peptidoglycan polymer crosslinking during cell wall biosynthesis. Since they are necessary for bacterial survival and antibiotic resistance, they were considered as significant antibacterial targets. We report herein, the virtual screening and selection of FDA-approved drugs and their potent similar molecules as FEM protein inhibitors and analyzed for inhibiting affinity and their ADMET pharmacokinetic properties. This data provide a foundation for the development and optimization of structurally innovative antimicrobial drugs.

 

Keywords

Pentaglycine, antimicrobial resistance, inhibition, docking, virtual screening and FEM proteins

 

Citation

Akkiraju et al. Bioinformation 19(11): 1035-1042 (2023)

 

SM

Supplementary Materials

 

Edited by

P Kangueane

 

ISSN

0973-2063

 

Publisher

Biomedical Informatics

 

License

This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.