binding affinity – 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.

Targeting SARS-CoV-2 with Chaga mushroom: An in silico study toward developing a natural antiviral compound

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This study used computer modeling to investigate whether Chaga mushroom components can bind to and potentially block the coronavirus spike protein that SARS-CoV-2 uses to infect cells. The researchers found that three active compounds in Chaga—beta glycan, betulinic acid, and galactomannan—attached strongly to the virus’s binding sites in ways similar to known antiviral molecules. Beyond blocking viral entry, Chaga also has immune-boosting and anti-inflammatory properties that could help prevent the dangerous cytokine storm associated with severe COVID-19.

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.

Taxonomic characterization and cytotoxic potential of Vietnamese Ganoderma ellipsoideum against human breast cancer MCF-7 cells

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Scientists discovered a mushroom species called Ganoderma ellipsoideum in Vietnam that shows promise in fighting breast cancer. When tested on cancer cells in the laboratory, extracts from this mushroom killed cancer cells effectively. Computer modeling showed that compounds from this mushroom fit perfectly into and block proteins that help cancer cells grow and spread. This discovery suggests the mushroom could be a natural source for developing new cancer drugs.

Interplay of precision therapeutics and MD study: Calocybe indica’s potentials against cervical cancer and its interaction with VEGF via octadecanoic acid

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Researchers discovered that an extract from the Calocybe indica mushroom effectively kills cervical cancer cells while leaving healthy immune cells unharmed. Using computer simulations, they identified that a compound in this mushroom called octadecanoic acid strongly binds to and blocks VEGF, a protein that helps cancer cells grow and spread. The extract reduced cancer cell movement by 50% and prevented cancer cells from forming colonies, suggesting this mushroom could become a new treatment option for cervical cancer.

Identification of potential neuroprotective compound from Ganoderma lucidum extract targeting microtubule affinity regulation kinase 4 involved in Alzheimer’s disease through molecular dynamics simulation and MMGBSA

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Researchers used computer simulations to test five compounds from Reishi mushrooms against Alzheimer’s disease. They found that two compounds, ganoderic acid A and ganoderenic acid B, showed strong potential for blocking a harmful protein involved in the disease. These findings suggest Reishi mushrooms could be a source for new Alzheimer’s treatments, though further laboratory testing is needed.

Quest for Anti-SARS-CoV-2 antiviral therapeutics: in-silico and in-vitro analysis of edible mushroom- Cordyceps militaris

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Researchers tested an edible mushroom called Cordyceps militaris to see if it could fight SARS-CoV-2, the virus that causes COVID-19. Using computer modeling and laboratory experiments, they found that a compound in the mushroom called cordycepin strongly attached to the virus’s spike protein and reduced viral numbers by about 50% in cell cultures. The study supports traditional uses of this mushroom and suggests it could be helpful in managing COVID-19 as the disease becomes endemic.

Research Keyword: binding affinity

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

Targeting SARS-CoV-2 with Chaga mushroom: An in silico study toward developing a natural antiviral compound

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

Taxonomic characterization and cytotoxic potential of Vietnamese Ganoderma ellipsoideum against human breast cancer MCF-7 cells

Interplay of precision therapeutics and MD study: Calocybe indica’s potentials against cervical cancer and its interaction with VEGF via octadecanoic acid

Identification of potential neuroprotective compound from Ganoderma lucidum extract targeting microtubule affinity regulation kinase 4 involved in Alzheimer’s disease through molecular dynamics simulation and MMGBSA

Quest for Anti-SARS-CoV-2 antiviral therapeutics: in-silico and in-vitro analysis of edible mushroom- Cordyceps militaris