AIMC Topic: Enzyme Inhibitors

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Discovery of Tetrahydroisoquinoline-Based SARS-CoV-2 Helicase Inhibitors with Iterative, Deep Learning-Enhanced Virtual Screening.

Journal of chemical information and modeling Dec 16, 2025
In this study, we pursued a structure-based drug discovery campaign targeting the SARS-CoV-2 helicase through three rounds of virtual screening (VS) enhanced with Artificial Intelligence (AI). The third round incorporated a deep neural network (DNN) ...
Drug Discovery Deep Learning Antiviral Agents SARS-CoV-2 Humans Molecular Docking Simulation COVID-19 Drug Treatment Enzyme Inhibitors Tetrahydroisoquinolines Molecular Dynamics Simulation Drug Evaluation, Preclinical
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Unveiling potent xanthine oxidase inhibitors in two Balanophora spp. using machine learning-based virtual screening and molecular docking approach.

Scientific reports Dec 16, 2025
Pharmacological studies revealed that the Balanophora species contains diverse phytochemicals which enable interesting biological activities and emphasize their pharmaceutical relevance. Previously, we identified significant xanthine oxidase (XO) inh...
Molecular Docking Simulation Plant Extracts Xanthine Oxidase Machine Learning Enzyme Inhibitors
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Artificial Intelligence-Aided Virtual Screening and Molecular Dynamics Analysis of Novel Xanthine Oxidase Inhibitory Peptides Derived from Sunflower () Proteins.

Journal of agricultural and food chemistry Nov 4, 2025
Gout is an inflammatory arthritis caused by urate crystal accumulation, and discovering natural xanthine oxidase (XO) inhibitors from food and agricultural sources is of growing interest. In this study, we employed AI-driven virtual screening to iden...
Helianthus Xanthine Oxidase Enzyme Inhibitors Plant Proteins Peptides Molecular Dynamics Simulation Artificial Intelligence
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Functionally Improved Urease Inhibitors (NBPT): Developed Approaches for Obtaining Environmentally Friendly Derivatives.

Journal of agricultural and food chemistry Nov 3, 2025
Traditional agricultural urease inhibitors encounter a low inhibition efficiency and a short duration of action. Therefore, the typical traditional urease inhibitor -butylthiophosphoric acid triamide (NBPT) was modified by molecular docking and molec...
Organophosphorus Compounds Fertilizers Molecular Dynamics Simulation Enzyme Inhibitors Structure-Activity Relationship Urease Molecular Docking Simulation
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BLSAM-TIP: Improved and robust identification of tyrosinase inhibitory peptides by integrating bidirectional LSTM with self-attention mechanism.

PloS one Oct 8, 2025
Tyrosinase plays a central role in melanin biosynthesis, and its dysregulation has been implicated in the pathogenesis of various pigmentation disorders. The precise identification of tyrosinase inhibitory peptides (TIPs) is critical, as these bioact...
Algorithms Peptides Humans Enzyme Inhibitors Monophenol Monooxygenase Neural Networks, Computer
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Investigate the potential inhibitors of sphingosine kinase 1 (SphK1) with molecular dynamics and artificial intelligence drug design methods.

Journal of molecular modeling Sep 25, 2025
CONTEXT: Sphingosine kinase 1 (SphK1) is a sphingosine kinase that can catalyze the phosphorylation of sphingosine to generate sphingosine-1-phosphate. The J-type channel of SPHK1 plays an important role in processes such as cell signaling. Therefore...
Humans Artificial Intelligence Drug Design Phosphotransferases (Alcohol Group Acceptor) Molecular Docking Simulation Hydrophobic and Hydrophilic Interactions Molecular Dynamics Simulation Enzyme Inhibitors
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Structural stability-guided scaffold hopping and computational modeling of tankyrase inhibitors targeting colorectal cancer.

PloS one Sep 19, 2025
Colorectal cancer is one of the leading causes of cancer-related deaths worldwide, mainly due to aberrant Wnt/β-catenin signaling resulting from APC mutations. Tankyrase is a key regulator of this pathway and plays a crucial role in stabilizing AXIN,...
Ligands Humans Molecular Docking Simulation Enzyme Inhibitors Colorectal Neoplasms Tankyrases Antineoplastic Agents
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Knowledge and Structure-Based Drug Design of 15-PGDH Inhibitors.

Journal of medicinal chemistry Aug 27, 2025
PGE2 plays important roles in immune cell function and in potentiating tissue regeneration. 15-PGDH is the key enzyme involved in inactivation of PGE2 and its inhibition therefore provides valuable therapeutic opportunity. We have solved the first co...
Mice Structure-Activity Relationship Models, Molecular Drug Design Dinoprostone Hydroxyprostaglandin Dehydrogenases Enzyme Inhibitors Humans Machine Learning Crystallography, X-Ray Animals
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Machine learning-assisted affinity ultrafiltration for bioactive natural products discovery:Application to screening of neuraminidase inhibitors from medicinal herbs.

Analytica chimica acta Aug 8, 2025
BACKGROUND: Bioactive natural products represent a vital resource for combating human diseases. However, their discovery often encounters multiple challenges. Bioactivity-guided isolation can yield bioactive compounds but are labor-intensive and have...
Humans Antiviral Agents Biological Products Neuraminidase Machine Learning Drug Discovery Ultrafiltration Plants, Medicinal Influenza A Virus, H1N1 Subtype Enzyme Inhibitors
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Targeting neurodegeneration: three machine learning methods for G9a inhibitors discovery using PubChem and scikit-learn.

Journal of computer-aided molecular design Aug 6, 2025
In light of the increasing interest in G9a's role in neuroscience, three machine learning (ML) models, that are time efficient and cost effective, were developed to support researchers in this area. The models are based on data provided by PubChem an...
Neurodegenerative Diseases Humans Algorithms Enzyme Inhibitors Machine Learning Drug Discovery
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