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Computational Study on Identification of Potential Elephantiasis Inhibitors Against UDP-Galactopyranose Mutase (UGM)

[ Vol. 17 , Issue. 1 ]

Author(s):

Sangavi Pandiyan and Langeswaran Kulanthaivel*   Pages 57 - 70 ( 14 )

Abstract:


Background: Lymphatic filariasis, regularly known as elephantiasis, is a dismissed tropical malady. A filarial parasite causes the disease when it is transmitted to humans through mosquitoes. The World Health Organization distinguished that this is one of the subsequent driving reasons for lasting and long haul inability. Inaccessibility of immunization and medication opposition of a large portion of the ebb and flow hostile to filarial drugs necessitate quest of novel medication that focuses on creating elective medications. UDP-galactopyranose mutase (UGM) is a flavoenzyme that catalyzes the change of UDP-galactopyranose mutase to UDP-galactofuranose, which is a focal response in galactofuranose biosynthesis. This UGM is fundamental for some pathogens however, it is missing in people, makes UGM a potential medication target.

Objective: In the current investigation, UGM from the parasitic nematode Brugia malayi has been considered as an objective during in silico medicate planning of powerful filarial inhibitor.

Methods: Here, we build up the homology model of UGM protein dependent on the gem structure of 4DSG. To break down the quality and unwavering quality of the created model, model approval was performed utilizing the SAVES server. Mixes from Specs, Enamine, and Maybridge databases were screened to recognize a potential ligand that could hinder the action of the UGM protein utilizing Glide HTVS and Glide XP.

Results: Because of the scoring boundaries, the best 6 hit mixes were chosen and exposed to ADME forecast utilizing QikProp module from Schrodinger. To check the security of docked buildings, an atomic element study was completed.

Conclusion: The consequences of this examination give six novel lead mixes to building up an enemy of filarial medication focusing on the UGM protein.

Keywords:

UDP-galactopyranose mutase (UDP), Homology modeling, Virtual Screening, MM-GBSA, Molecular dynamics, Lymphatic filariasis.

Affiliation:

Department of Bioinformatics, Science Campus, Cancer Genetics & Molecular Biology Laboratory, Alagappa University, Karaikudi, Tamil Nadu, Department of Bioinformatics, Science Campus, Cancer Genetics & Molecular Biology Laboratory, Alagappa University, Karaikudi, Tamil Nadu

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