In Silico Structural Analysis of Serine Carboxypeptidase Nf 314, a Potential Drug Target in Naegleria fowleri Infections.
Pablo A Madero-AyalaRosa E MaresMarco A Ramos-IbarraPublished in: International journal of molecular sciences (2022)
Naegleria fowleri , also known as the "brain-eating" amoeba, is a free-living protozoan that resides in freshwater bodies. This pathogenic amoeba infects humans as a casual event when swimming in contaminated water. Upon inhalation, N. fowleri invades the central nervous system and causes primary amoebic meningoencephalitis (PAM), a rapidly progressive and often fatal disease. Although PAM is considered rare, reducing its case fatality rate compels the search for pathogen-specific proteins with a structure-function relationship that favors their application as targets for discovering new or improved drugs against N. fowleri infections. Herein, we report a computational approach to study the structural features of Nf 314 (a serine carboxypeptidase that is a virulence-related protein in N. fowleri infections) and assess its potential as a drug target, using bioinformatics tools and in silico molecular docking experiments. Our findings suggest that Nf 314 has a ligand binding site suitable for the structure-based design of specific inhibitors. This study represents a further step toward postulating a reliable therapeutic target to treat PAM with drugs specifically aimed at blocking the pathogen proliferation by inhibiting protein function.
Keyphrases
- molecular docking
- signaling pathway
- lps induced
- oxidative stress
- multiple sclerosis
- pi k akt
- molecular dynamics simulations
- nuclear factor
- escherichia coli
- staphylococcus aureus
- weight loss
- risk assessment
- drug induced
- biofilm formation
- emergency department
- climate change
- brain injury
- adverse drug
- human health
- amino acid
- cerebral ischemia
- subarachnoid hemorrhage