AI Chatbots Redesign a Plant Molecule to Out-Bind a Gout Drug
Researchers used three AI platforms to structurally modify the natural compound beta-caryophyllene and computationally identified derivatives that bind xanthine oxidase ...
Tag: MM/PBSA
Plant Compound Diosgenin Emerges as Powerful Computational Anti-Cancer Candidate
A computational screen of 698 plant compounds identified diosgenin as a stronger and safer binder of antiapoptotic Bcl-2 family proteins ...
Black Pepper Compound Piperine Emerges as Powerful Potential Parkinson’s Drug in Landmark Study
A new computational study shows that piperine, the pungent alkaloid of black pepper, binds the Parkinson's-related MAO-B enzyme more strongly ...
Virtual Screening Uncovers Promising Non-Covalent Inhibitors of Human Rhinovirus 3C Protease
A computational screening study has identified two non-covalent inhibitor candidates against the human rhinovirus 3C protease that outperform the reference ...
Molecular Dynamics Reveal How a Fungal Biocontrol Enzyme Grips Chitin
Molecular modeling and 200-nanosecond simulations have revealed how the chitinase enzyme of the biocontrol fungus Paraphaeosphaeria minitans binds and stabilizes ...
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Mothers who receive childcare support from maternal grandparents show more parental warmth, finds NTU Singapore study
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University of Seville Breaks 120-Year-Old Mystery, Revises a Key Einstein Concept
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Bee body mass, pathogens and local climate influence heat tolerance
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Researchers record first-ever images and data of a shark experiencing a boat strike
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Groundbreaking Clinical Trial Reveals Lubiprostone Enhances Kidney Function
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