In silico structural homology modeling and characterization of multiple N-terminal domains of selected bacterial Tcps

Mohammed Alaidarous

doi:10.7717/peerj.10143

In silico structural homology modeling and characterization of multiple N-terminal domains of selected bacterial Tcps

PeerJ. 2020 Nov 3:8:e10143. doi: 10.7717/peerj.10143. eCollection 2020.

Author

Mohammed Alaidarous^{1

2}

Affiliations

¹ Department of Medical Laboratory Sciences, College of Applied Medical Sciences, Majmaah University, Majmaah, Saudi Arabia.
² Health and Basic Sciences Research Center, Majmaah University, Majmaah, Saudi Arabia.

Abstract

Several bacterial pathogens produce Toll/interleukin-1 receptor (TIR) domain-containing protein homologs that are important for subverting the Toll-like receptor (TLR) signaling cascades in hosts. Consequently, promoting the persistence and survival of the bacterial pathogens. However, the exact molecular mechanisms elucidating the functional characteristics of these bacterial proteins are not clear. Physicochemical and homology modeling characterization studies have been conducted to predict the conditions suitable for the stability and purification of these proteins and to predict their structural properties. The outcomes of these studies have provided important preliminary data for the drug discovery pipeline projects. Here, using in silico physicochemical and homology modeling tools, we have reported the primary, secondary and tertiary structural characteristics of multiple N-terminal domains of selected bacterial TIR domain-containing proteins (Tcps). The results show variations between the primary amino acid sequences, secondary structural components and three-dimensional models of the proteins, suggesting the role of different molecular mechanisms in the functioning of these proteins in subverting the host immune system. This study could form the basis of future experimental studies advancing our understanding of the molecular basis of the inhibition of the host immune response by the bacterial Tcps.

Keywords: Bacteria; Homology modeling; Immunity; N-terminal domain; Toll/interleukin-1 receptor domain.

Grants and funding

The author received support (Project number R-1441-167) from the Deanship of Scientific Research at Majmaah University. The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.