molecular docking – Page 3

Synergistic target network construction and dynamic simulation analysis based on a prospective systems pharmacology strategy

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Researchers used computer-based methods to study how Sang Huang, a traditional medicinal fungus, might help treat type 2 diabetes. They identified 17 active compounds in the fungus and found that a key component called estradiol dipropionate could improve insulin sensitivity and glucose control by activating specific protein pathways. The study suggests Sang Huang could be a promising natural treatment for diabetes, though more laboratory and animal testing is needed.

From Mushrooms to Molecules: Exploring Depsidones in Ganoderma lucidum for Antioxidant and Anticancer Applications

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This research examined reishi mushroom (Ganoderma lucidum), a traditional medicinal fungus, to find rare compounds called depsidones with potential cancer-fighting properties. Scientists extracted these compounds using different solvents and tested them against four types of cancer cells (liver, colon, breast, and lung cancer), finding that they successfully killed cancer cells while being safe to normal cells. Using advanced chemical analysis and computer modeling, they identified nine new depsidone compounds in reishi and showed how these compounds could bind to cancer-related proteins to stop tumor growth.

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.

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.

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.

Taxonomic characterization and cytotoxic potential of Vietnamese Ganoderma ellipsoideum against human breast cancer MCF-7 cells

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Scientists discovered a mushroom species called Ganoderma ellipsoideum in Vietnam that shows promise in fighting breast cancer. When tested on cancer cells in the laboratory, extracts from this mushroom killed cancer cells effectively. Computer modeling showed that compounds from this mushroom fit perfectly into and block proteins that help cancer cells grow and spread. This discovery suggests the mushroom could be a natural source for developing new cancer drugs.

Design, synthesis, and antimicrobial evaluation of novel 1,2,4-triazole thioether derivatives with a 1,3,4-thiadiazole skeleton

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Scientists created 17 new chemical compounds that can fight harmful fungi and bacteria that damage plants. One of these compounds, called 9d, proved to be even more effective than existing commercial pesticides at fighting plant diseases. Tests on kiwifruit showed that this new compound could protect and treat bacterial infections better than currently available treatments. These new compounds could help protect crops and reduce reliance on older pesticides.

Research Topic: molecular docking