molecular docking – Page 8

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.

Inhibition of RNase to Attenuate Fungal-Manipulated Rhizosphere Microbiome and Diseases

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A fungal pathogen that causes root rot in soybeans and other crops uses a toxic protein called Fg12 to kill beneficial bacteria in the soil that would otherwise protect plants. Scientists discovered that guanosine monophosphate (GMP), a simple chemical compound, can block this toxic protein. When applied to soil, GMP protects plants by allowing beneficial bacteria to survive and fight the fungal infection.

Computational analysis of missense mutations in squalene epoxidase associated with terbinafine resistance in clinically reported dermatophytes

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Certain fungal skin infections are becoming resistant to terbinafine, a common antifungal medication, due to genetic mutations in an enzyme called squalene epoxidase. Using computer models and analysis tools, researchers identified which mutations most strongly reduce the drug’s effectiveness and where the protein changes occur. Four specific mutations were found to prevent terbinafine from binding to its target, offering insights that could help develop better antifungal treatments.

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.

Inhibition of RNase to Attenuate Fungal-Manipulated Rhizosphere Microbiome and Diseases

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Fusarium fungi cause devastating crop diseases by producing a protein called Fg12 that acts like a molecular weapon to kill beneficial bacteria in the soil around plant roots. Scientists discovered that a simple compound called GMP can block this fungal weapon, preventing the pathogen from suppressing protective bacteria. By treating seeds or soil with GMP, farmers can significantly reduce root rot in soybeans and alfalfa while promoting plant growth.

In Vitro and Computational Response of Differential Catalysis by Phlebia brevispora BAFC 633 Laccase in Interaction with 2,4-D and Chlorpyrifos

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Scientists studied how two common pesticides (2,4-D and chlorpyrifos) interact with an enzyme called laccase produced by a white rot fungus. Using laboratory tests and computer simulations, they found that the fungus can survive exposure to these pesticides while still producing active laccase. Importantly, chlorpyrifos actually increased the enzyme’s activity, suggesting it could be useful for breaking down pesticide-contaminated soil and water.

One-Pot Synthesis of Chiral Succinate Dehydrogenase Inhibitors and Antifungal Activity Studies

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Scientists developed a new method to create potent antifungal medications that can protect crops from destructive fungal diseases. By carefully controlling the molecular structure (chirality) of the compounds, they created drugs that are significantly more effective and potentially less toxic than existing treatments. Testing showed that the new compound called (S)-5f works 76 times better against gray mold fungus than its mirror-image counterpart, similar to how your left and right hands have the same shape but can’t be superimposed.

Antimicrobial and antiparasitic potential of lupeol: antifungal effect on the Candida parapsilosis species complex and nematicidal activity against Caenorhabditis elegans

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Researchers tested a natural compound called lupeol against disease-causing yeasts and parasitic worms. Lupeol successfully killed or inhibited the growth of Candida yeast species that are becoming resistant to current medications. The compound also showed strong activity against parasitic roundworms. This discovery suggests lupeol could be developed as a new treatment option for fungal and parasitic infections.

Comparative Multi-Omics Analysis and Antitumor Activity of Phylloporia crataegi and Phylloporia fontanesiae

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Researchers compared two types of medicinal fungi (Phylloporia crataegi and Phylloporia fontanesiae) to understand why one is better at fighting cancer. They used advanced techniques to examine the fungi’s chemicals, genes, and proteins, discovering that P. crataegi contains special compounds like trans-cinnamic acid that help kill cancer cells. This study provides important information for developing new cancer treatments from these fungi.

Comparative Multi-Omics Analysis and Antitumor Activity of Phylloporia crataegi and Phylloporia fontanesiae

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Two species of medicinal fungi were studied to understand why one was better at fighting cancer cells. Researchers analyzed the chemicals, genes, and proteins in both fungi and found that Phylloporia crataegi had much higher levels of cancer-fighting compounds and activated special cellular defense pathways that harm cancer cells. This research shows that medicinal fungi could be promising sources for developing new cancer treatments.

Research Keyword: molecular docking