Early recognition of congenital lobar emphysema in a well-thriving infant: A case report

Research article | https://doi.org/10.47262/BL/11.2.20250809

Computational modeling and virtual screening of natural compounds against the GlmU Protein of Corynebacterium pseudotuberculosis

Muhammad Abdullah*, Sheraz Hussain

Department of Microbiology, Cholistan University of Veterinary and Animal Sciences, Bahawalpur, Pakistan

Abstract

A Gram-positive bacterium, Corynebacterium pseudotuberculosis, is responsible for severe infections in livestock and leads to significant economic losses in the agricultural sector of agriculture. Antibiotic resistance is growing day by day, and there is an urgent need for alternative therapeutic agents as natural compounds. In the current study, a bifunctional enzyme, GlmU, was selected that is involved in bacterial cell wall formation and peptidoglycan biosynthesis. GlmU was investigated as a potential drug target. Experimental techniques did not resolve the 3D structure of GlmU. 3D structure was predicted by using homology modeling, threading, and ab initio approaches, along with their validation through various web-based structure assessment tools. According to ERRAT, verify 3D, and Ramachandran plot values, the Robetta model 3 was selected for further experimentation. Molecular docking studies were applied to virtually screen the natural compounds to inhibit GlmU. It was observed that rutin showed the highest binding affinity with a binding energy of -9.3 kcal/mol, followed by ginkgetin and crocin with energies of -8.4 kcal/mol and -8.2 kcal/mol, respectively. It was observed that the screened compounds bound at the active site of GlmU, suggesting their potential to inhibit its enzymatic activity. Overall, this study highlights that the reported natural compounds have the potential for the development of novel anti-C. pseudotuberculosis therapies by targeting GlmU.