AIMC Topic: Molecular Docking Simulation

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Dual-Site Targeting by Peptide Inhibitors of the N-Terminal Domain of Hsp90: Mechanism and Design.

Journal of chemical information and modeling
Heat shock protein 90 (Hsp90) is a pivotal molecular chaperone crucial in the maturation of client proteins, positioning it as a significant target for cancer therapy. However, the design of effective Hsp90 inhibitors presents substantial challenges ...

Integration of Bioinformatics and Machine Learning Strategies Identifies Ferroptosis and Immune Infiltration Signatures in Peri-Implantitis.

International journal of molecular sciences
Peri-implantitis (PI) is a chronic inflammatory disease that ultimately leads to the dysfunction and loss of implants with established osseointegration. Ferroptosis has been implicated in the progression of PI, but its precise mechanisms remain uncle...

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
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
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...

Rosmarinic acid in Perilla frutescens L. as a potential adenosine deaminase inhibitor: Preparation, machine learning validation and binding mechanism study.

Food chemistry
Gout, a prevalent arthritic disease, can be mitigated by adenosine deaminase (ADA) inhibitors that reduce uric acid production. In this study, the extraction process of rosmarinic acid (RA) from Perilla frutescens L. (P. frutescens) was optimized, an...

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
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
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
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
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
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.