molecular dynamics simulation – Page 2

Transcriptome Reveals the Key Genes Related to the Metabolism of Volatile Sulfur-Containing Compounds in Lentinula edodes Mycelium

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Researchers studied how shiitake mushroom mycelium develops its characteristic sulfur-containing flavor during early growth stages. They found that the first 15 days of mycelial growth produce the most volatile flavor compounds, similar to those found in mature mushrooms. Using advanced genetic analysis and computer modeling, they identified two key genes (Leggt3 and Lecsl3) responsible for producing these flavor compounds. This research suggests that mushroom mycelium could be cultivated as an efficient source for producing shiitake flavor compounds for use in food additives and flavorings.

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 a special enzyme called laccase from a white rot fungus can break down two common pesticides: 2,4-D (a herbicide) and chlorpyrifos (an insecticide). Using both laboratory tests and computer simulations, they found that the enzyme works better at room temperature and in acidic conditions, and that it can break down chlorpyrifos more effectively than 2,4-D. This research suggests these enzymes could be useful tools for cleaning up soil and water contaminated by pesticides.

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.

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.

Itraconazole resistance in Madurella fahalii linked to a distinct homolog of the gene encoding cytochrome P450 14-α sterol demethylase (CYP51)

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A fungal infection called mycetoma caused by Madurella fahalii doesn’t respond to a common antifungal drug called itraconazole. Researchers discovered that this fungus has an extra gene that produces a protein that resists the drug, which isn’t found in a similar fungus that remains susceptible. This finding could help develop better treatments for mycetoma patients in the future.

Research Keyword: molecular dynamics simulation

Transcriptome Reveals the Key Genes Related to the Metabolism of Volatile Sulfur-Containing Compounds in Lentinula edodes Mycelium

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

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

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

Itraconazole resistance in Madurella fahalii linked to a distinct homolog of the gene encoding cytochrome P450 14-α sterol demethylase (CYP51)