AIMC Topic: Enzyme Inhibitors

Clear Filters Showing 81 to 90 of 96 articles

Machine learning-driven discovery of antimicrobial peptides targeting the GAPDH-TPI protein-protein interaction in Schistosoma mansoni for novel antischistosomal therapeutics.

Computational biology and chemistry
Schistosomiasis, caused by Schistosoma mansoni, remains a significant public health burden, particularly in endemic regions with limited access to effective treatment. The emergence of resistance to praziquantel necessitates the urgent discovery of n...

Discovery of novel potential 11β-HSD1 inhibitors through combining deep learning, molecular modeling, and bio-evaluation.

Molecular diversity
11β-Hydroxysteroid dehydrogenase type 1 (11β-HSD1) has been shown to play an important role in the treatment of impaired glucose tolerance, insulin resistance, dyslipidemia, and obesity and is a promising drug target. In this study, we built a gated ...

Computational screening of natural products as tryptophan 2,3-dioxygenase inhibitors: Insights from CNN-based QSAR, molecular docking, ADMET, and molecular dynamics simulations.

Computers in biology and medicine
Parkinson's disease (PD) is characterised by a complex array of motor, psychiatric, and gastrointestinal symptoms, many of which are linked to disruptions in neuroactive metabolites. Dysregulated activity of tryptophan 2,3-dioxygenase (TDO), a key en...

Machine Learning-Based Discovery of a Novel Noncovalent MurA Inhibitor as an Antibacterial Agent.

Chemical biology & drug design
The bacterial cell wall is crucial for maintaining the integrity of bacterial cells. UDP-N-acetylglucosamine 1-carboxyethylene transferase (MurA) is an important enzyme involved in bacterial cell wall synthesis. Therefore, it is an important target f...

[Advancements in virtual screening techniques for study of enzyme inhibitor compounds].

Zhongguo Zhong yao za zhi = Zhongguo zhongyao zazhi = China journal of Chinese materia medica
Enzymes are closely associated with the onset and progression of numerous diseases, making enzymes a primary target in innovative drug development. However, the challenge remains in identifying compounds that exhibit potent inhibitory effects on the ...

Various machine learning approaches coupled with molecule simulation in the screening of natural compounds with xanthine oxidase inhibitory activity.

Food & function
Gout is a common inflammatory arthritis associated with various comorbidities, such as cardiovascular disease and metabolic syndrome. Xanthine oxidase inhibitors (XOIs) have emerged as effective substances to control gout. Much attention has been giv...

Formulation and evaluation of antioxidant and antityrosinase activity of Polygonum amplexicaule herbal gel.

Pakistan journal of pharmaceutical sciences
Medicinal plants are long been used for pharmaceutical and cosmetic industry. Among medicinal plants, Polygonum amplexicaule of family polygonaceae has traditional use in medicines and skin care. P. amplexicaule belongs to genus Polygonum that contai...

Identification of human flap endonuclease 1 (FEN1) inhibitors using a machine learning based consensus virtual screening.

Molecular bioSystems
Human Flap endonuclease1 (FEN1) is an enzyme that is indispensable for DNA replication and repair processes and inhibition of its Flap cleavage activity results in increased cellular sensitivity to DNA damaging agents (cisplatin, temozolomide, MMS, e...

Cheminformatics Based Machine Learning Approaches for Assessing Glycolytic Pathway Antagonists of Mycobacterium tuberculosis.

Combinatorial chemistry & high throughput screening
BACKGROUND: Tuberculosis is the second leading cause of death from an infectious disease worldwide after HIV, thus reasoning the expeditions in antituberculosis research. The rising number of cases of infection by resistant forms of M. tuberculosis h...