AIMC Topic: Protease Inhibitors

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Generative adversarial network (GAN) model-based design of potent SARS-CoV-2 M inhibitors using the electron density of ligands and 3D binding pockets: insights from molecular docking, dynamics simulation, and MM-GBSA analysis.

Molecular diversity Nov 30, 2024
Deep learning-based generative adversarial network (GAN) frameworks have recently been developed to expedite the drug discovery process. These models generate novel molecules from scratch and validate them through molecular docking simulation to iden...
Deep Learning Antiviral Agents Protein Binding Humans SARS-CoV-2 Molecular Docking Simulation Drug Design COVID-19 Binding Sites Protease Inhibitors Coronavirus 3C Proteases Generative Adversarial Networks Molecular Dynamics Simulation Ligands COVID-19 Drug Treatment
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Machine-Learning Approach to Identify Potential Dengue Virus Protease Inhibitors: A Computational Perspective.

The journal of physical chemistry. B Nov 1, 2024
The global prevalence of dengue virus (DENV), a widespread flavivirus, has led to varied epidemiological impacts, economic burdens, and health consequences. The alarming increase in infections is exacerbated by the absence of approved antiviral agent...
Antiviral Agents Molecular Dynamics Simulation Machine Learning Serine Endopeptidases Dengue Virus Thermodynamics Protease Inhibitors Viral Proteases Viral Protease Inhibitors
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A SAR and QSAR study on 3CLpro inhibitors of SARS-CoV-2 using machine learning methods.

SAR and QSAR in environmental research Jul 30, 2024
The 3C-like Proteinase (3CLpro) of novel coronaviruses is intricately linked to viral replication, making it a crucial target for antiviral agents. In this study, we employed two fingerprint descriptors (ECFP_4 and MACCS) to comprehensively character...
Machine Learning Support Vector Machine Quantitative Structure-Activity Relationship Protease Inhibitors Cysteine Endopeptidases COVID-19 SARS-CoV-2 Antiviral Agents Betacoronavirus Coronavirus 3C Proteases
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Machine learning-based QSAR and LB-PaCS-MD guided design of SARS-CoV-2 main protease inhibitors.

Bioorganic & medicinal chemistry letters Jun 24, 2024
The global outbreak of the COVID-19 pandemic caused by the SARS-CoV-2 virus had led to profound respiratory health implications. This study focused on designing organoselenium-based inhibitors targeting the SARS-CoV-2 main protease (M). The ligand-bi...
Protease Inhibitors Coronavirus 3C Proteases Quantitative Structure-Activity Relationship Isoindoles Organoselenium Compounds COVID-19 SARS-CoV-2 Drug Design Molecular Dynamics Simulation Catalytic Domain Antiviral Agents Azoles Humans Machine Learning
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Discovery of Covalent Lead Compounds Targeting 3CL Protease with a Lateral Interactions Spiking Neural Network.

Journal of chemical information and modeling Mar 23, 2024
Covalent drugs exhibit advantages in that noncovalent drugs cannot match, and covalent docking is an important method for screening covalent lead compounds. However, it is difficult for covalent docking to screen covalent compounds on a large scale b...
Coronavirus 3C Proteases Protein Binding COVID-19 Drug Treatment Protease Inhibitors Neural Networks, Computer Humans Deep Learning COVID-19 Molecular Docking Simulation SARS-CoV-2 Drug Discovery Antiviral Agents
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Artificial intelligence based virtual screening study for competitive and allosteric inhibitors of the SARS-CoV-2 main protease.

Journal of biomolecular structure & dynamics Mar 21, 2023
SARS-CoV-2 is a highly contagious and dangerous coronavirus that first appeared in late 2019 causing COVID-19, a pandemic of acute respiratory illnesses that is still a threat to health and the general public safety. We performed deep docking studies...
Humans Artificial Intelligence Protease Inhibitors Molecular Docking Simulation COVID-19 Ligands SARS-CoV-2
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Identification of medicinal plant-based phytochemicals as a potential inhibitor for SARS-CoV-2 main protease (M) using molecular docking and deep learning methods.

Computers in biology and medicine Mar 11, 2023
Highly transmissive and rapidly evolving Coronavirus disease-2019 (COVID-19), a viral disease caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), triggered a global pandemic, which is one of the most researched viruses in the acad...
COVID-19 SARS-CoV-2 Humans Plants, Medicinal Molecular Docking Simulation Protease Inhibitors Deep Learning Molecular Dynamics Simulation
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Machine learning combines atomistic simulations to predict SARS-CoV-2 Mpro inhibitors from natural compounds.

Molecular diversity Feb 24, 2023
To date, the COVID-19 pandemic has still been infectious around the world, continuously causing social and economic damage on a global scale. One of the most important therapeutic targets for the treatment of COVID-19 is the main protease (Mpro) of S...
Molecular Dynamics Simulation COVID-19 Drug Treatment Protease Inhibitors Coronavirus 3C Proteases Molecular Docking Simulation Humans Machine Learning Antiviral Agents Biological Products COVID-19 SARS-CoV-2
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The search for new efficient inhibitors of SARS-COV-2 through the drug design developed by artificial intelligence.

Journal of biomolecular structure & dynamics Nov 24, 2022
The pandemic caused by Sars-CoV-2 is a viral infection that has generated one of the most significant health problems worldwide. Previous studies report the main protease (Mpro) as a potential target for this virus, as it is considered a crucial enzy...
SARS-CoV-2 Humans Molecular Dynamics Simulation Artificial Intelligence Molecular Docking Simulation COVID-19 Protease Inhibitors Drug Design Algorithms
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Discovery of novel SARS-CoV-2 3CL protease covalent inhibitors using deep learning-based screen.

European journal of medicinal chemistry Oct 3, 2022
SARS-CoV-2 3CL protease is one of the key targets for drug development against COVID-19. Most known SARS-CoV-2 3CL protease inhibitors act by covalently binding to the active site cysteine. Yet, computational screens against this enzyme were mainly f...
Antiviral Agents Humans Protease Inhibitors COVID-19 Drug Treatment SARS-CoV-2 Coronavirus 3C Proteases Cysteine Deep Learning
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