Computational Analysis of Protein–Protein Interactions in Motile T-Cells
Analysis of protein–protein interactions is important for better understanding of molecular mechanisms involved in immune regulation and has potential for elaborating avenues for drug discovery targeting T-cell motility. Currently, only a small fraction of protein–protein interactions have been characterized in T-lymphocytes although there are several detection methods available. In this regard, computational approaches garner importance, with the continued explosion of genomic and proteomic data, for handling protein modeling and protein–protein interactions in large scale. Here, we describe a computational method to identify protein–protein interactions based on in silico protein design.
Key wordsProtein modeling Docking Protein–protein interactions Molecular dynamics simulation
This work was supported in part by grants from Lee Kong Chian School of Medicine, Nanyang Technological University Singapore Start-Up Grant to N.K.V., the Singapore Ministry of Education (MOE) under its MOE Academic Research Fund (AcRF) Tier 1 (2014-T1-001-141) and MOE-AcRF Tier 2 (MOE2017-T2-2-004). J.C.R. acknowledges funding support from the MOE-AcRF Tier 2 grant (MOE2016-T2-1-029).
- 2.Rosell M, Fernández-Recio J (2018) Hot-spot analysis for drug discovery targeting protein-protein interactions. Expert Opin Drug Discov 29:1–12Google Scholar
- 4.Verma NK, Fazil MH, Ong ST, Chalasani ML, Low JH, Kottaiswamy A, P P, Kizhakeyil A, Kumar S, Panda AK, Freeley M, Smith SM, Boehm BO, Kelleher D (2016) LFA-1/ICAM-1 ligation in human T cells promotes Th1 polarization through a GSK3β signaling-dependent notch pathway. J Immunol 197:108–118CrossRefGoogle Scholar