AIMC Topic: Molecular Dynamics Simulation

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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
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
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
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
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...

Comprehensive insights into carbonic anhydrase inhibition: A triad of In vitro, In silico, and In vivo perspectives.

Enzyme and microbial technology
Carbonic anhydrases (CAs) are zinc-dependent metalloenzymes essential for sustaining physiological balance by facilitating the reversible conversion of carbon dioxide to its hydrated form. Their biological significance, coupled with their involvement...

Bioactive structures for inhibitors of polymerase enzyme by artificial intelligence.

Future medicinal chemistry
AIMS: Present new bioactive compounds, created by De novo Drug Design and artificial intelligence (AI), as possible inhibitors of polymerase.

Recognition of Specific PIP2-subtype Composition Triggers the Allosteric Control Mechanism for Selective Membrane Targeting of Cargo Loading and Release Functions of the Intracellular Sterol Transporter StarD4.

Journal of molecular biology
We present a comprehensive, quantitative model of the allosteric molecular mechanisms of selective cholesterol (CHL) uptake and delivery by the StarD4 protein - an intracellular cholesterol trafficking protein that facilitates the crucial non-vesicul...

Integration of machine learning and experimental validation reveals new lipid-lowering drug candidates.

Acta pharmacologica Sinica
Hyperlipidemia, a major risk factor for cardiovascular diseases, is associated with limitations in clinical lipid-lowering medications. Drug repurposing strategies expedite the research process and mitigate development costs, offering an innovative a...

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
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...

Integrating machine learning driven virtual screening and molecular dynamics simulations to identify potential inhibitors targeting PARP1 against prostate cancer.

Scientific reports
Prostate cancer (PC) is one of the most common types of malignancies in men, with a noteworthy increase in newly diagnosed cases in recent years. PARP1 is a ubiquitous nuclear enzyme involved in DNA repair, nuclear transport, ribosome synthesis, and ...