molecular docking – Page 6

Kinome analysis of Madurella mycetomatis identified kinases in the cell wall integrity pathway as novel potential therapeutic drug targets in eumycetoma caused by Madurella mycetomatis

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Eumycetoma is a serious fungal infection that causes large skin lesions and is very difficult to treat, even with long-term medication and surgery. Researchers used computer analysis to identify proteins called kinases that are essential for the fungus to survive. They found that targeting kinases involved in building the fungal cell wall could potentially lead to new treatments. By testing existing drugs, they discovered eight compounds that could inhibit fungal growth, offering hope for better treatment options.

Identification of two novel thiazolidin-2-imines as tyrosinase inhibitors: synthesis, crystal structure, molecular docking and DFT studies

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Scientists created two new chemical compounds that are much better at slowing down the enzyme tyrosinase, which is responsible for skin darkening and browning of foods. These compounds were tested both in the lab and using computer models, and they worked about 14 times better than kojic acid, a commonly used anti-darkening ingredient. The research suggests these new compounds could be useful in cosmetics, food preservation, and treating skin conditions like unwanted pigmentation.

Isolation and Antioxidant Mechanism of Polyphenols from Sanghuangporous vaninii

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Researchers found that a medicinal mushroom called Sanghuangporous vaninii grown on mulberry sawdust in China contains exceptionally high levels of polyphenols—powerful antioxidant compounds. They isolated and purified a particularly potent polyphenol mixture called HNMS3, which contains 33 different compounds. Through advanced molecular analysis, they discovered that HNMS3 works by activating eight key proteins in the body to fight oxidative stress, making it potentially beneficial for brain health and preventing nerve degeneration.

Secretion of antifungal metabolites contributes to the antagonistic activity of Talaromyces oaxaquensis

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Researchers discovered that a fungus called Talaromyces oaxaquensis, found naturally in banana plants, produces powerful antifungal chemicals that kill the banana disease pathogen Fusarium oxysporum. The study identified specific compounds, particularly one called 15G256α, that damage the fungal cell wall of the pathogen. This discovery suggests a natural way to protect banana crops from a devastating disease that threatens global banana production.

In vitro and In silico investigation deciphering novel antifungal activity of endophyte Bacillus velezensis CBMB205 against Fusarium oxysporum

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Researchers isolated a beneficial bacteria called Bacillus velezensis from medicinal plants that can fight against a dangerous fungus causing banana wilt disease. Through laboratory and computer studies, they identified two natural compounds produced by this bacteria that stop the fungus from growing by damaging its cell walls. This discovery offers a promising eco-friendly alternative to chemical fungicides for protecting banana crops worldwide.

An Efficient Microwave Synthesis of 3-Acyl-5-bromoindole Derivatives for Controlling Monilinia fructicola and Botrytis cinerea

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Scientists created new chemical compounds based on indole molecules that can effectively kill two harmful fungi that destroy fruit crops. These compounds were made using microwave heating, which is faster and more efficient than traditional methods. Tests showed that some of these new compounds work even better than commercial fungicides at killing these fungi, and they may work by blocking an important energy-producing process in the fungal cells.

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.

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.

An Efficient Microwave Synthesis of 3-Acyl-5-bromoindole Derivatives for Controlling Monilinia fructicola and Botrytis cinerea

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Researchers created new chemical compounds based on indoles that can kill harmful fungi affecting fruit crops. These compounds were made using microwave energy, which made the synthesis faster and more efficient. Testing showed that some of these new compounds worked better at stopping fungal growth and spore germination than currently used commercial fungicides, making them promising candidates for protecting fruit crops from rot diseases.

Research Keyword: molecular docking