In silico study to explore the mechanism of Toxoplasma-induced inflammation and target therapy based on sero and salivary Toxoplasma.

Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN: 2045-2322 (Electronic) Linking ISSN: 20452322 NLM ISO Abbreviation: Sci Rep Subsets: MEDLINE

Original Publication: London : Nature Publishing Group, copyright 2011-

Saliva*/metabolism ; Toxoplasma* ; Toxoplasmosis*/drug therapy ; Toxoplasmosis*/blood ; Toxoplasmosis*/metabolism ; Toxoplasmosis*/parasitology ; Immunoglobulin G*/blood ; Inflammation*/metabolism ; Immunoglobulin M*/blood ; Immunoglobulin M*/metabolism; Humans ; Male ; Female ; Adult ; Cross-Sectional Studies ; Middle Aged ; Young Adult ; Antibodies, Protozoan/immunology ; Computer Simulation ; Seroepidemiologic Studies ; Adolescent ; Molecular Docking Simulation

We aimed to assess salivary and seroprevalence of Toxoplasma immunoglobulins in risky populations and evaluate drug docking targeting TgERP. A cross-sectional study was conducted in Alexandria University hospitals' outpatient clinics. 192 participants were enrolled from September 2022 to November 2023. Anti-Toxoplasma IgG and IgM were determined in serum and saliva by ELISA. An in-Silico study examined TgERP's protein-protein interactions (PPIs) with pro-inflammatory cytokine receptors, anti-inflammatory cytokine, cell cycle progression regulatory proteins, a proliferation marker, and nuclear envelope integrity-related protein Lamin B1. Our findings revealed that anti-T. gondii IgG were detected in serum (66.1%) and saliva (54.7%), with 2.1% of both samples were positive for IgM. Salivary IgG had 75.59% sensitivity, 86.15% specificity, 91.40% PPV, 64.40% NPP, 79.17% accuracy and fair agreement with serum IgG. On the other hand, the sensitivity, specificity, PPV, NPV, and accuracy in detecting salivary IgM were 75.0%, 99.47%, 75.0%, 99.47%, and 98.96%. AUC 0.859 indicates good discriminatory power. Examined synthetic drugs and natural products can target specific amino acids residues of TgERP that lie at the same binding interface with LB1 and Ki67, subsequently, hindering their interaction. Hence, salivary samples can be a promising diagnostic approach. The studied drugs can counteract the pro-inflammatory action of TgERP.
(© 2024. The Author(s).)

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Keywords: Bank; Data; Discrimination; Docking; Drug; Salivary; Sera

0 (Immunoglobulin G)
0 (Immunoglobulin M)
0 (Antibodies, Protozoan)

Date Created: 20240612 Date Completed: 20240612 Latest Revision: 20240615

20240615

PMC11169245

10.1038/s41598-024-63735-z

38866852