molecular docking – Page 4

Targeting SARS-CoV-2 with Chaga mushroom: An in silico study toward developing a natural antiviral compound

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This study used computer modeling to investigate whether Chaga mushroom components can bind to and potentially block the coronavirus spike protein that SARS-CoV-2 uses to infect cells. The researchers found that three active compounds in Chaga—beta glycan, betulinic acid, and galactomannan—attached strongly to the virus’s binding sites in ways similar to known antiviral molecules. Beyond blocking viral entry, Chaga also has immune-boosting and anti-inflammatory properties that could help prevent the dangerous cytokine storm associated with severe COVID-19.

Chilean Aloysia Essential Oils: A Medicinal Plant Resource for Postharvest Disease Control

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Researchers tested essential oils from two Chilean herbs, Aloysia citriodora and Aloysia polystachya, against fungi that cause fruit rot after harvest. They found that oil from Aloysia citriodora, especially a compound called farnesol, effectively killed the disease-causing fungi in laboratory tests. These natural oils could replace synthetic fungicides that are becoming less effective and harmful to the environment, offering farmers a safer way to protect their fruit during storage and transport.

Molecular Docking, Synthesis, and Tyrosinase Inhibition Activity of Acetophenone Amide: Potential Inhibitor of Melanogenesis

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Researchers developed new chemical compounds that can inhibit tyrosinase, an enzyme responsible for producing melanin (the pigment that colors skin). One compound, called 5c, proved exceptionally effective at blocking this enzyme—significantly more potent than existing skin-lightening agents. These acetophenone-based compounds could lead to improved cosmetic treatments for unwanted pigmentation like age spots and melasma, with better safety profiles than current options.

Synthesis, Physicochemical Properties and Anti-Fungal Activities of New Meso-Arylporphyrins

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Researchers created three new porphyrin compounds that effectively kill fungal infections like Candida and athlete’s foot fungi. These compounds can also generate singlet oxygen when exposed to light, making them potentially useful for photodynamic therapy treatments. Testing showed they inhibited fungal growth at relatively low concentrations, suggesting they could become new antifungal medications.

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 tumors under the skin and is very difficult to treat. Scientists used computer analysis to find special proteins called kinases in the fungus that might be good targets for new drugs. They discovered that proteins involved in the fungus’s cell wall are promising targets, which could lead to better treatments for this neglected disease.

Insights into metabolic and pharmacological profiling of Aspergillus ficuum through bioinformatics and experimental techniques

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Researchers studied a fungus called Aspergillus ficuum and found it contains compounds with potential medicinal benefits. The fungal extract showed strong antibacterial activity against disease-causing bacteria and reduced inflammation in mice. Additionally, the extract had antioxidant properties that help fight harmful free radicals, with no toxic effects observed, making it a promising candidate for developing new medications.

Novel tyrosinase-inhibitory peptides derived from Locusta migratoria protein hydrolysates: Preparation, identification and molecular docking analysis

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Scientists have discovered that peptides from locusts can effectively inhibit tyrosinase, an enzyme responsible for skin pigmentation. These peptide extracts showed strong ability to prevent melanin production, comparable to existing skin-whitening agents but with much lower toxicity to normal cells. The research identified over 1100 different peptide sequences that could be useful in cosmetic and pharmaceutical products for treating age spots, freckles, and other pigmentation issues.

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 structures that can kill harmful fungi that destroy fruit crops. These compounds were made more efficiently using microwave heating and tested against two major crop pathogens that cause billions of dollars in losses annually. The most promising compound (A) proved even more effective than commercial fungicides at stopping fungal growth and spore germination. This research could lead to better, safer alternatives for protecting crops from fungal diseases.

Ganoderic Acid A targeting leucine-rich repeat kinase 2 involved in Parkinson’s disease–A computational study

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Researchers used computer modeling to test five compounds from Reishi mushrooms against a protein called LRRK2 that is linked to Parkinson’s disease. Ganoderic Acid A showed the strongest binding to this target protein and could potentially be developed into a treatment. The findings suggest that Reishi mushroom compounds may help protect brain cells from the degeneration seen in Parkinson’s disease and warrant further laboratory and animal testing.

Synthesis and biological assessment of novel 4H-chromene-3-carbonitrile derivatives as tyrosinase inhibitors

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Researchers developed new chemical compounds that can block tyrosinase, an enzyme responsible for producing excessive skin pigment that causes dark spots and discoloration. The most effective compound (6f) works better than kojic acid, a commonly used skin-lightening ingredient, and could lead to safer treatments for hyperpigmentation and related skin conditions. Computer simulations showed that one form of the compound fits better into the enzyme’s active site, making it more effective at preventing melanin production.

Research Keyword: molecular docking