Enzyme Inhibitors

Machine Learning-Driven Classification of Urease Inhibitors Leveraging Physicochemical Properties as Effective Filter Criteria.

International journal of molecular sciences 38673888

Urease, a pivotal enzyme in nitrogen metabolism, plays a crucial role in various microorganisms, including the pathogenic . Inhibiting urease activity offers a promising approach to combating infections and associated ailments, such as chronic kidney...

Algorithms Enzyme Inhibitors Helicobacter pylori Humans Machine Learning Urease

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Recent advances in the development of DprE1 inhibitors using AI/CADD approaches.

Drug discovery today 38670256

Tuberculosis (TB) is a global lethal disease caused by Mycobacterium tuberculosis (Mtb). The flavoenzyme decaprenylphosphoryl-β-d-ribose 2'-oxidase (DprE1) plays a crucial part in the biosynthesis of lipoarabinomannan and arabinogalactan for the cell...

Alcohol Oxidoreductases Animals Antitubercular Agents Artificial Intelligence Bacterial Proteins Computer-Aided Design Drug Design Drug Development Drug Discovery Enzyme Inhibitors Humans Mycobacterium tuberculosis Tuberculosis

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Combined structure-based virtual screening and machine learning approach for the identification of potential dual inhibitors of ACC and DGAT2.

International journal of biological macromolecules 39089556

Acetyl-coenzyme A carboxylase (ACC) and diacylglycerol acyltransferase 2 (DGAT2) are recognized as potential therapeutic targets for nonalcoholic fatty liver disease (NAFLD). Inhibitors targeting ACC and DGAT2 have exhibited the capacity to reduce he...

Acetyl-CoA Carboxylase Binding Sites Diacylglycerol O-Acyltransferase Drug Evaluation, Preclinical Enzyme Inhibitors Humans Machine Learning Molecular Docking Simulation Molecular Dynamics Simulation Non-alcoholic Fatty Liver Disease Protein Binding

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Redefining a new frontier in alkaptonuria therapy with AI-driven drug candidate design via innovation.

Zeitschrift fur Naturforschung. C, Journal of biosciences 38996180

A rare metabolic condition called alkaptonuria (AKU) is caused by a decrease in homogentisate 1,2 dioxygenase (HGO) activity due to a mutation in homogentisate dioxygenase (HGD) gene. Homogentisic acid is a byproduct of the catabolism of tyrosine and...

4-Hydroxyphenylpyruvate Dioxygenase Alkaptonuria Artificial Intelligence Computer Simulation Cyclohexanones Drug Design Enzyme Inhibitors Flavanones Homogentisate 1,2-Dioxygenase Homogentisic Acid Humans Kaempferols Molecular Docking Simulation Nitrobenzoates

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Novel molecular inhibitor design for Plasmodium falciparum Lactate dehydrogenase enzyme using machine learning generated library of diverse compounds.

Molecular diversity 39162960

Generative machine learning models offer a novel strategy for chemogenomics and de novo drug design, allowing researchers to streamline their exploration of the chemical space and concentrate on specific regions of interest. In cases with limited inh...

Antimalarials Drug Design Enzyme Inhibitors L-Lactate Dehydrogenase Machine Learning Plasmodium falciparum Small Molecule Libraries

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Identification of mycobacterial Thymidylate kinase inhibitors: a comprehensive pharmacophore, machine learning, molecular docking, and molecular dynamics simulation studies.

Molecular diversity 39152354

Thymidylate kinase (TMK) is a pivotal enzyme in Mycobacterium tuberculosis (Mtb), crucial for phosphorylating thymidine monophosphate (dTMP) to thymidine diphosphate (dTDP), thereby playing a critical role in DNA biosynthesis. Dysregulation or inhibi...

Antitubercular Agents Enzyme Inhibitors Machine Learning Molecular Docking Simulation Molecular Dynamics Simulation Mycobacterium tuberculosis Nucleoside-Phosphate Kinase Pharmacophore Protein Binding Protein Kinase Inhibitors

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Virtual-screening of xanthine oxidase inhibitory peptides: Inhibition mechanisms and prediction of activity using machine-learning.

Food chemistry 39128372

Xanthine oxidase (XO) inhibitory peptides can prevent XO-mediated hyperuricemia. Currently, QSAR about XO inhibitory peptides with different lengths remains to be enriched. Here, XO inhibitory peptides were obtained from porcine visceral proteins thr...

Animals Binding Sites Enzyme Inhibitors Machine Learning Molecular Docking Simulation Peptides Quantitative Structure-Activity Relationship Swine Xanthine Oxidase

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Cheminformatics analysis of indoleamine and tryptophan 2,3-dioxygenase inhibitors: A descriptor and fingerprint based machine learning approach to disclose selectivity measures.

Computers in biology and medicine 39094327

Indoleamine 2,3-dioxygenase (IDO) and tryptophan 2,3-dioxygenase (TDO) are attractive drug targets for cancer immunotherapy. After disappointing results of the epacadostat as a selective IDO inhibitor in phase III clinical trials, there is much inter...

Cheminformatics Enzyme Inhibitors Humans Indoleamine-Pyrrole 2,3,-Dioxygenase Machine Learning Molecular Docking Simulation Tryptophan Oxygenase

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Recursive dynamics of GspE through machine learning enabled identification of inhibitors.

Computational biology and chemistry 39369611

Type II secretion System has been increasingly recognized as a key driver of virulence in many pathogenic bacteria including Achromobacter xylosoxidans. ATPase GspE is the powerhouse of the T2SS. It powers the entire secretion process by binding with...

Adenosine Triphosphatases Anti-Bacterial Agents Enzyme Inhibitors Machine Learning Microbial Sensitivity Tests Molecular Docking Simulation Molecular Dynamics Simulation Molecular Structure

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Development of a machine learning-based target-specific scoring function for structure-based binding affinity prediction for human dihydroorotate dehydrogenase inhibitors.

Journal of computational chemistry 39325045

Human dihydroorotate dehydrogenase (hDHODH) is a flavin mononucleotide-dependent enzyme that can limit de novo pyrimidine synthesis, making it a therapeutic target for diseases such as autoimmune disorders and cancer. In this study, using the docking...

Binding Sites Dihydroorotate Dehydrogenase Enzyme Inhibitors Humans Ligands Machine Learning Molecular Docking Simulation Molecular Dynamics Simulation Molecular Structure Oxidoreductases Acting on CH-CH Group Donors Protein Binding

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Explore the latest research on artificial intelligence and machine learning in medicine.

Machine Learning-Driven Classification of Urease Inhibitors Leveraging Physicochemical Properties as Effective Filter Criteria.

Recent advances in the development of DprE1 inhibitors using AI/CADD approaches.

Combined structure-based virtual screening and machine learning approach for the identification of potential dual inhibitors of ACC and DGAT2.

Redefining a new frontier in alkaptonuria therapy with AI-driven drug candidate design via innovation.

Novel molecular inhibitor design for Plasmodium falciparum Lactate dehydrogenase enzyme using machine learning generated library of diverse compounds.

Identification of mycobacterial Thymidylate kinase inhibitors: a comprehensive pharmacophore, machine learning, molecular docking, and molecular dynamics simulation studies.

Virtual-screening of xanthine oxidase inhibitory peptides: Inhibition mechanisms and prediction of activity using machine-learning.

Cheminformatics analysis of indoleamine and tryptophan 2,3-dioxygenase inhibitors: A descriptor and fingerprint based machine learning approach to disclose selectivity measures.

Recursive dynamics of GspE through machine learning enabled identification of inhibitors.

Development of a machine learning-based target-specific scoring function for structure-based binding affinity prediction for human dihydroorotate dehydrogenase inhibitors.

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