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. 2024 Jun 13;14(1):13600.
doi: 10.1038/s41598-024-63735-z.

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

Faika Hassanein  1 , Hewida H Fadel  2 , Amany I Shehata  3 , Noha Alaa Hamdy  4 , Inas M Masoud  5
Affiliations

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

Faika Hassanein et al. Sci Rep. .

Abstract

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.

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

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Conflict of interest statement

The authors declare no competing interests.

Figures

Figure 1
Figure 1
ROC curve for IgG saliva to discriminate positive IgG serum (n = 127) from negative IgG serum (n = 65).
Figure 2
Figure 2
ROC curve for IgM saliva to discriminate positive IgM serum (n = 4) from negative IgM serum (n = 188).
Figure 3
Figure 3
Upper panel showed the molecular docking of TgERP to (a) Lamin B1 and (b) Ki67. Down panel showed the drug docking of (c) Calitriol, (d) Isoquinolone, (e) Quasqualic, (f) Apigenin, (g) Indirubin, (h) Molsidomine to TgERB.
Figure 4
Figure 4
(a) Histogram plot showing the score of B-cell epitopes of TgERP using BepiPred-2.0 epitope predictor in IEDB-analysis database, (b) Sequence of TgERP as published by Hill D et al.,.
See this image and copyright information in PMC

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