computational drug discovery

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.

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

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This comprehensive review examines how scientists are fighting dangerous fungal infections that form protective biofilms resistant to current antifungal drugs. Researchers are using advanced protein analysis techniques (proteomics) and artificial intelligence-based computational tools to identify new targets for drug development against four critical fungal pathogens that cause life-threatening infections like meningitis and lung infections. By combining these technologies, scientists can better understand how these fungal biofilms form and develop more effective treatments.

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.

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

mycolabadmin

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 Topic: computational drug discovery

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

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

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

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