AIMC Topic: Molecular Docking Simulation
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A new computational cross-structure-activity relationship (C-SAR) approach applies to a selective HDAC6 inhibitor dataset for accelerated structure development.
Computers in biology and medicine
Apr 30, 2025
Several structure-activity relationship (SAR) methodologies have been developed for the research community to improve the potential activity of prototype structures. To accomplish this, Topliss proposed the Topliss tree and the Topliss Batchwise sche...
Protein interactions, network pharmacology, and machine learning work together to predict genes linked to mitochondrial dysfunction in hypertrophic cardiomyopathy.
Scientific reports
Apr 29, 2025
This study looked at possible targets for hypertrophic cardiomyopathy (HCM), a condition marked by thickening of the ventricular wall, primarily in the left ventricle. We employed differential gene analysis and weighted gene co-expression network ana...
Multiscale insights into cornuside's effects on NAFLD: A cross-disciplinary integrating bioinformatics, computational chemistry, and machine learning.
Phytomedicine : international journal of phytotherapy and phytopharmacology
Apr 26, 2025
BACKGROUND: Non-alcoholic fatty liver disease (NAFLD) is a complex metabolic disorder involving intertwined signaling pathways, posing challenges for targeted therapeutic interventions. Cornus Fructus (CF), a traditional medicinal herb, holds potenti...
Unveiling Berberine analogues as potential inhibitors of Escherichia coli FtsZ through machine learning molecular docking and molecular dynamics approach.
Scientific reports
Apr 26, 2025
The bacterial cell division protein FtsZ, a crucial GTPase, plays a vital role in the formation of the contractile Z-ring, which is essential for bacterial cytokinesis. Consequently, inhibiting FtsZ could prevent the formation of proto-filaments and ...
Nuciferine activates intestinal TAS2R46 to attenuate metabolic disorders and hyperlipidemia via hepatic VLDL regulation.
Phytomedicine : international journal of phytotherapy and phytopharmacology
Apr 22, 2025
BACKGROUND: Dysregulated blood lipid metabolism, a primary driver of hyperlipidemia, is closely associated with excessive very low-density lipoprotein (VLDL) synthesis and secretion. Nuciferine, a bioactive compound isolated from lotus leaves, demons...
The association of trimethylamine N-oxide with diabetic retinopathy Pathology: Insights from network toxicology and molecular docking analysis.
Experimental eye research
Apr 22, 2025
Trimethylamine N-oxide (TMAO), a gut microbiota-derived metabolite, has emerged as a potential contributor to diabetic retinopathy (DR) progression. However, its molecular mechanisms in DR remain unclear. This study integrates network toxicology and ...
Bioactive components of Jiedu Sangen decoction against colorectal cancer: A novel and comprehensive research strategy for natural drug development.
Phytomedicine : international journal of phytotherapy and phytopharmacology
Apr 21, 2025
BACKGROUND: Jiedu Sangen Decoction (JSD) is widely used in the treatment of colorectal cancer (CRC) patients in southern China due to its good clinical efficacy, but the effective active ingredients are still unknown.
Identification of gene signatures associated with lactation for predicting prognosis and treatment response in breast cancer patients through machine learning.
Scientific reports
Apr 19, 2025
As a newly discovered histone modification, abnormal lactation has been found to be present in and contribute to the development of various cancers. The aim of this study was to investigate the potential role between lactylation and the prognosis of ...
In-silico investigation integrated with machine learning to identify potential inhibitors targeting AKT2: Key driver of cancer cell progression and metastasis.
Computer methods and programs in biomedicine
Apr 18, 2025
BACKGROUND AND OBJECTIVE: In search of a key driver for the invasive growth of cancer metastasis, AKT2 is found to be exceptionally expressed in colorectal cancer and its metastasis. Again, exceeding genomic arrangements of AKT2 can be held responsib...
Mechanistic study of Lonicerae Japonicae Flos (Caprifoliaceae) in non-small cell lung cancer prevention and treatment through integrative pharmacology, multi-machine learning, artificial intelligence, and in vitro experiments.
Journal of ethnopharmacology
Apr 17, 2025
ETHNOPHARMACOLOGICAL RELEVANCE: Lonicerae Japonicae Flos (Caprifoliaceae) (LJF), an herb with the homology of medicine and food, is traditionally utilized for its heat-clearing, detoxifying, and anticancer properties. Yet, the mechanism by which LJF ...
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