computational chemistry

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.

Indole-Based Compounds as Potential Drug Candidates for SARS-CoV-2

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Scientists are searching for new treatments for COVID-19 by studying indole-containing compounds, which are found in many plants and can be made in laboratories. Some approved drugs with indole structures, like the antiviral drug Arbidol, have been repurposed to fight COVID-19. Researchers are also designing new indole compounds and using computer simulations to predict which ones might work best against the virus’s key proteins.

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.

Ganoderic Acid A targeting leucine-rich repeat kinase 2 involved in Parkinson’s disease–A computational study

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Researchers used computer modeling to test five compounds from Reishi mushrooms against a protein called LRRK2 that is linked to Parkinson’s disease. Ganoderic Acid A showed the strongest binding to this target protein and could potentially be developed into a treatment. The findings suggest that Reishi mushroom compounds may help protect brain cells from the degeneration seen in Parkinson’s disease and warrant further laboratory and animal testing.

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.

Research Keyword: computational chemistry

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

Indole-Based Compounds as Potential Drug Candidates for SARS-CoV-2

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

Ganoderic Acid A targeting leucine-rich repeat kinase 2 involved in Parkinson’s disease–A computational study

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