Theta-Defensin Proteins: Conformational Variability and Environmental Effects
Computational and Structural Biotechnology Journal, vol. 35, pp. 0182
Abstract
Theta-defensins are a unique class of cyclic antimicrobial peptides known for their exceptional structural stability and broad-spectrum antimicrobial activity. Despite their therapeutic potential in mammals, the effects of solvent environments and specific mutations on their conformational stability remain poorly understood. This paper employs all-atom molecular dynamics simulations under different solvent conditions to investigate the structural dynamics of baboon theta-defensin-2 (BTD-2) peptides, as well as solvent effects. BTD-2 was selected due to its higher arginine content, enhancing its antimicrobial potency compared to that of the rhesus theta-defensin-1 protein. We compare the dynamics of 3 different BTD-2 conformations and assess their flexibility, residual fluctuations, and thermal stability. Although similar in sequence, these peptides provide conformation-specific temporal characteristics. The insights gained through the analysis of the simulation data contribute to a deeper understanding of theta-defensin stability, providing important information related to the rational design of peptide-based antimicrobial and antiviral therapeutics.
Authors 4
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Affiliation as printed
Computational Biotechnology, RWTH Aachen University, 52074 Aachen, Germany
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Affiliation as printed
Computational Biotechnology, RWTH Aachen University, 52074 Aachen, Germany
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RWTH Aachen University · Istanbul Technical University
Affiliation as printed
Computational Biotechnology, RWTH Aachen University, 52074 Aachen, Germany
Molecular Biology and Genetics, Istanbul Technical University, 34469 Istanbul, Turkey
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Affiliation as printed
Center for Computational Life Sciences (CCLS), RWTH Aachen University, 52072 Aachen, Germany
Computational Biotechnology, RWTH Aachen University, 52074 Aachen, Germany
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