AIMC Topic: Molecular Dynamics 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
May 1, 2025
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 ...
Dynamics and Machine Learning Reveal the Link between Tripeptide Sequences and Evaporation-Driven Material Properties.
Nano letters
Apr 27, 2025
Previous research showed that a peptide composed of three tyrosines (YYY) can turn into organic glass and cause strong adhesion between substrates via evaporation. However, the mechanisms of these processes remain unclear, and the exploration of appl...
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 ...
Mechanism Exploration of Dietary Supplement Astaxanthin on Improving Atherosclerosis through an Integrated Strategy Encompassing Artificial Intelligence Virtual Screening and Experimental Validation.
Journal of agricultural and food chemistry
Apr 23, 2025
Atherosclerosis (AS) is a major and common pathological basis of ischemic intestinal infarction, myocardial infarction, stroke, renal failure, and other highly lethal and disabling diseases. Current pharmacological interventions (e.g., statins) often...
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.
Design of nanobody targeting SARS-CoV-2 spike glycoprotein using CDR-grafting assisted by molecular simulation and machine learning.
PLoS computational biology
Apr 21, 2025
The design of proteins capable effectively binding to specific protein targets is crucial for developing therapies, diagnostics, and vaccine candidates for viral infections. Here, we introduce a complementarity-determining region (CDR) grafting appro...
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...
Bioactive structures for inhibitors of polymerase enzyme by artificial intelligence.
Future medicinal chemistry
Apr 17, 2025
AIMS: Present new bioactive compounds, created by De novo Drug Design and artificial intelligence (AI), as possible inhibitors of polymerase.
Machine Learning and Structural Dynamics-Based Approach to Reveal Molecular Mechanism of PTEN Missense Mutations Shared by Cancer and Autism Spectrum Disorder.
Journal of chemical information and modeling
Apr 14, 2025
Missense mutations in oncogenic proteins that are concurrently associated with neurodevelopmental disorders have garnered significant attention. Phosphatase and tensin homologue (PTEN) serves as a paradigmatic model for mapping its mutational landsca...
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