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Biology and Life Sciences Forum
Volume 20
Issue 1
10.3390/IECBM2022-13378
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Abstract

A Molecular Dynamics Simulation Study of the Arg206Cys Variant in DNASE1L3 Enzyme †

by
Manio Skarlatou
1,
Athena Andreou
1,
Elias Christoforides
2 and
Trias Thireou
1,*
1
Genetics Laboratory, Department of Biotechnology, School of Applied Biology and Biotechnology, Agricultural University of Athens, Iera Odos 75, 11855 Athens, Greece
2
Physics Laboratory, Department of Biotechnology, School of Applied Biology and Biotechnology, Agricultural University of Athens, Iera Odos75, 11855 Athens, Greece
*
Author to whom correspondence should be addressed.
†
Presented at the 2nd International Electronic Conference on Biomolecules: Biomacromolecules and the Modern World Challenges, 1–15 November 2022; Available online: https://iecbm2022.sciforum.net/.
Biol. Life Sci. Forum 2022, 20(1), 10; https://doi.org/10.3390/IECBM2022-13378
Published: 1 November 2022
(This article belongs to the Proceedings of The 2nd International Electronic Conference on Biomolecules: Biomacromolecules and the Modern World Challenges)
Versions Notes

Abstract

:
Genome-wide association studies (GWAS) have identified that one of the autoimmune disease-associated loci, predisposing for the development of Systemic Lupus Erythematosus (SLE), Rheumatoid Arthritis (RA) and Systemic Sclerosis (SSc), is the rs35677470 missense variant of the Deoxyribonuclease I like 3 (DNASE1L3) gene, leading to R206C substitution in DNASE1L3 enzyme. Molecular Dynamics (MD) simulations were implemented for the wild type and mutated enzyme, in order to investigate the structure-function relationship that leads to partial loss of enzyme function. Results showed loss of salt bridges, larger fluctuation in active site regions and lower charge of the catalytic and DNA binding sites after the mutation. The present study raises the necessity of in silico methods, in understanding and managing autoimmune diseases.

Supplementary Materials

The following are available online at https://www.mdpi.com/article/10.3390/IECBM2022-13378/s1.

Author Contributions

Conceptualization, A.A., and T.T.; visualization, M.S., A.A., E.C.; methodology and validation, formal analysis, investigation, data curation, M.S., A.A., E.C., T.T.; writing—original draft preparation, writing—review and editing, A.A., E.C., T.T.; supervision, T.T. All authors have read and agreed to the published version of the manuscript.

Funding

This research received no external funding.

Institutional Review Board Statement

Not applicable.

Informed Consent Statement

Not applicable.

Data Availability Statement

The data presented in this study are available on request from the corresponding author.

Acknowledgments

We acknowledge support of this work by the project “INSPIRED—The National Research Infrastructures on Integrated Structural Biology, Drug Screening Efforts and Drug Target Functional Characterization” (Grant MIS 5002550), which is implemented under the Action “Reinforcement of the Research and Innovation Infrastructure”, funded by the Operational Programme “Competitiveness, Entrepreneurship and Innovation” (NSRF 2014–2020) and co-financed by Greece and the European Union (European Regional Development Fund). Authors are grateful to Elias Eliopoulos for fruitful discussion and assistance throughout all aspects of our study, Kostas Bethanis and George Goulielmos for suggestions and discussion.

Conflicts of Interest

The authors declare no conflict of interest.
Publisher’s Note: MDPI stays neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Share and Cite

MDPI and ACS Style

Skarlatou, M.; Andreou, A.; Christoforides, E.; Thireou, T. A Molecular Dynamics Simulation Study of the Arg206Cys Variant in DNASE1L3 Enzyme. Biol. Life Sci. Forum 2022, 20, 10. https://doi.org/10.3390/IECBM2022-13378

AMA Style

Skarlatou M, Andreou A, Christoforides E, Thireou T. A Molecular Dynamics Simulation Study of the Arg206Cys Variant in DNASE1L3 Enzyme. Biology and Life Sciences Forum. 2022; 20(1):10. https://doi.org/10.3390/IECBM2022-13378

Chicago/Turabian Style

Skarlatou, Manio, Athena Andreou, Elias Christoforides, and Trias Thireou. 2022. "A Molecular Dynamics Simulation Study of the Arg206Cys Variant in DNASE1L3 Enzyme" Biology and Life Sciences Forum 20, no. 1: 10. https://doi.org/10.3390/IECBM2022-13378

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