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InfoSys 2025 Congress
March 09, 2025 to March 13, 2025 - Lisbon, Portugal
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- DBKDA 2025, The Seventeenth International Conference on Advances in Databases, Knowledge, and Data Applications
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- BIOTECHNO 2025, The Seventeenth International Conference on Bioinformatics, Biocomputational Systems and Biotechnologies
- AIHealth 2025, The Second International Conference on AI-Health
InfoWare 2025 Congress
March 09, 2025 to March 13, 2025 - Lisbon, Portugal
- ICCGI 2025, The Twentieth International Multi-Conference on Computing in the Global Information Technology
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- INTERNET 2025, The Seventeenth International Conference on Evolving Internet
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DataSys 2025 Congress
April 06, 2025 to April 10, 2025 - Valencia, Spain
- AICT 2025, The Twenty-Second Advanced International Conference on Telecommunications
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- SMART 2025, The Fourteenth International Conference on Smart Cities, Systems, Devices and Technologies
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ComputationWorld 2025 Congress
April 06, 2025 to April 10, 2025 - Valencia, Spain
- SERVICE COMPUTATION 2025, The Seventeenth International Conference on Advanced Service Computing
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May 18, 2025 to May 22, 2025 - Nice, France
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May 18, 2025 to May 22, 2025 - Nice, France
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IARIA Congress 2025, The 2025 IARIA Annual Congress on Frontiers in Science, Technology, Services, and Applications
July 06, 2025 to July 10, 2025 - Athens, Greece
DigiTech 2025 Congress
July 06, 2025 to July 10, 2025 - Athens, Greece
- DIGITAL 2025, Advances on Societal Digital Transformation
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NexTech 2025 Congress
September 28, 2025 to October 02, 2025 - Lisbon, Portugal
- UBICOMM 2025, The Nineteenth International Conference on Mobile Ubiquitous Computing, Systems, Services and Technologies
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SoftNet 2025 Congress
September 28, 2025 to October 02, 2025 - Lisbon, Portugal
- ICSEA 2025, The Twentieth International Conference on Software Engineering Advances
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SocSys 2025 Congress
October 26, 2025 to October 30, 2025 - Barcelona, Spain
NetWare 2025 Congress
October 26, 2025 to October 30, 2025 - Barcelona, Spain
- SENSORCOMM 2025, The Nineteenth International Conference on Sensor Technologies and Applications
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- AFIN 2025, The Seventeenth International Conference on Advances in Future Internet
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- ICQNM 2025, The Nineteenth International Conference on Quantum, Nano/Bio, and Micro Technologies
- FASSI 2025, The Eleventh International Conference on Fundamentals and Advances in Software Systems Integration
- GREEN 2025, The Tenth International Conference on Green Communications, Computing and Technologies
- HEALTHINFO 2025, The Tenth International Conference on Informatics and Assistive Technologies for Health-Care, Medical Support and Wellbeing
TechWorld 2025 Congress
October 26, 2025 to October 30, 2025 - Barcelona, Spain
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ThinkMind // BIOTECHNO 2023, The Fifteenth International Conference on Bioinformatics, Biocomputational Systems and Biotechnologies // View article biotechno_2023_1_20_70007
Machine Learning in the Identification of Key Residues of Variants and Polymorphisms in the Interaction of ACE2 Proteins with Spike of SARS-CoV2
 Authors:
Ana Carolina Damasceno Sanches
Ana Luisa Rodrigues de Avila
Levy Bueno Alves
Silvana Giuliatti Keywords: Bioinformartics; Molecular Docking; Polymorphism; Variants. Abstract:
The binding affinity between the Spike protein and the angiotensin-converting enzyme 2 receptor (ACE2) is one of the main determining factors in the replication rate of Severe Acute Respiratory Syndrome of Coronavirus-2 that directly affects the clinical condition of the patient. The presence of multiple variants indicates a high mutation rate of the virus. Furthermore, genetic variations within the coding regions of ACE2 can impact the susceptibility, severity, and progression of the disease. However, the effect of these mutations on the stability and affinity of the Spike-ACE2 interaction is not well understood. To gain insight into this interaction, molecular dynamics simulations are used. Although these simulations produce a large amount of data, they do not make easy to identify residues that play a significant role in the interaction between the proteins. To overcome this issue, we combined molecular dynamics simulations and supervised machine learning techniques to identify the residues that have the most impact on the interaction and dynamics of the complexes. The molecular dynamics simulations showed slight variations in complex trajectories, but highlighted key residues and loop region residues. Despite stable behavior among variants with only minor differences, the machine learning methods identified critical residues in ACE2 and Spike proteins that can affect virus-host interaction. Pages: 7 to 11 Copyright: Copyright (c) IARIA, 2023 Publication date: March 13, 2023 Published in: conference ISSN: 2308-4383 ISBN: 978-1-68558-058-2 Location: Barcelona, Spain Dates: from March 13, 2023 to March 17, 2023
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