virtual screening – mycolab.ai

Molecular docking as a tool for the discovery of molecular targets of nutraceuticals in diseases management

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This review explains how scientists use computer simulations to understand how natural food compounds (called nutraceuticals) interact with disease-causing molecules in the body. By using molecular docking software, researchers can predict which compounds might fight diseases like cancer and heart disease before conducting expensive laboratory tests. The review shows that many common foods like turmeric, grapes, and green tea contain compounds that could potentially treat various diseases by targeting specific proteins and pathways involved in disease development.

Decoding of novel umami-enhancing peptides from Hericium Erinaceus and its mechanisms by virtual screening, multisensory techniques, and molecular simulation approaches

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Researchers discovered four special proteins (peptides) from lion’s mane mushrooms that can enhance the savory umami taste of foods while potentially allowing for less salt in products. These peptides work by helping salt compounds stick better to taste receptors in your mouth. This discovery could help food companies create healthier products with better flavor but lower sodium content, reducing the health risks associated with excessive salt consumption.

Transcriptomics Insights into Targeting CK2 Complex in Cryptococcus neoformans: Implications for Large-Scale Antifungal Virtual Screening

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Scientists studied how a fungus called Cryptococcus neoformans causes serious brain infections and found that disabling a specific protein complex (CK2) could be an effective treatment strategy. Using computer analysis of genetic data, they identified three existing drugs—amphotericin B, idarubicin, and candicidin—that could potentially target and kill this dangerous fungus. This research provides a foundation for developing better treatments for cryptococcal meningitis, a life-threatening infection that kills hundreds of thousands of people annually, especially those with weakened immune systems.

In silico screening and molecular dynamics analysis of natural DHPS enzyme inhibitors targeting Acinetobacter baumannii

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Researchers used computer modeling to find natural compounds from plants and mushrooms that can inhibit a key bacterial enzyme (DHPS) in dangerous antibiotic-resistant bacteria called Acinetobacter baumannii. They tested thousands of natural molecules and identified two promising candidates that bind strongly to this enzyme and prevent bacteria from producing folic acid, which they need to survive. The study suggests these natural compounds could potentially be developed into new antibiotics to fight infections caused by drug-resistant bacteria.

Editorial: Innovation in tackling the global challenge of eradicating antibiotic-resistant microorganisms

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Antibiotic resistance is a serious global health problem causing millions of deaths annually. Scientists are developing new approaches to fight resistant bacteria, including using bacteriophages (viruses that attack bacteria), improving detection methods, and testing plant-based compounds. This editorial discusses 15 research papers showing various innovative strategies, emphasizing that we need multiple tools working together rather than relying on any single solution to solve this complex problem.

Breaking down biofilms across critical priority fungal pathogens: proteomics and computational innovation for mechanistic insights and new target discovery

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Fungal infections like cryptococcal meningitis and invasive aspergillosis are becoming increasingly difficult to treat because fungi form protective structures called biofilms that resist our current medications. Researchers are using advanced techniques like mass spectrometry to identify the proteins that help fungi build these biofilms, combined with artificial intelligence tools to design new drugs that could break down these protective shields. This combined approach offers hope for developing better antifungal treatments that could save millions of lives.

Research Keyword: virtual screening

Molecular docking as a tool for the discovery of molecular targets of nutraceuticals in diseases management

Decoding of novel umami-enhancing peptides from Hericium Erinaceus and its mechanisms by virtual screening, multisensory techniques, and molecular simulation approaches

Transcriptomics Insights into Targeting CK2 Complex in Cryptococcus neoformans: Implications for Large-Scale Antifungal Virtual Screening

In silico screening and molecular dynamics analysis of natural DHPS enzyme inhibitors targeting Acinetobacter baumannii

Editorial: Innovation in tackling the global challenge of eradicating antibiotic-resistant microorganisms

Breaking down biofilms across critical priority fungal pathogens: proteomics and computational innovation for mechanistic insights and new target discovery