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Validating DTAPs with large language models: A novel approach to drug repurposing

Curtis et al. | Mar 02, 2025

Validating DTAPs with large language models: A novel approach to drug repurposing
Image credit: Growtika

Here, the authors investigated the integration of large language models (LLMs) with drug target affinity predictors (DTAPs) to improve drug repurposing, demonstrating a significant increase in prediction accuracy, particularly with GPT-4, for psychotropic drugs and the sigma-1 receptor. This novel approach offers to potentially accelerate and reduce the cost of drug discovery by efficiently identifying new therapeutic uses for existing drugs.

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Luteolin's positive inhibition of melanoma cell lines.

Su et al. | Nov 17, 2020

Luteolin's positive inhibition of melanoma cell lines.

Luteolin (3′,4′,5,7-tetrahydroxyflavone) is a flavonoid that occurs in fruits, vegetables, and herbs. Research suggests that luteolin is effective against various forms of cancer by triggering apoptosis pathways. This experiment analyzes the effects of luteolin on the cell viability of malignant melanoma cells using an in vitro experiment to research alternative melanoma treatments and hopefully to help further cancer research as a whole.

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Developing anticholinergic drugs for the treatment of asthma with improved efficacy

Wong et al. | Jul 05, 2023

Developing anticholinergic drugs for the treatment of asthma with improved efficacy
Image credit: Wong et al.

Anticholinergics are used in treating asthma, a chronic inflammation of the airways. These drugs block human M1 and M2 muscarinic acetylcholine receptors, inhibiting bronchoconstriction. However, studies have reported complications of anticholinergic usage, such as exacerbated eosinophil production and worsened urinary retention. Modification of known anticholinergics using bioisosteric replacements to increase efficacy could potentially minimize these complications. The present study focuses on identifying viable analogs of anticholinergics to improve binding energy to the receptors compared to current treatment options. Glycopyrrolate (G), ipratropium (IB), and tiotropium bromide (TB) were chosen as parent drugs of interest, due to the presence of common functional groups within the molecules, specifically esters and alcohols. Docking score analysis via AutoDock Vina was used to evaluate the binding energy between drug analogs and the muscarinic acetylcholine receptors. The final results suggest that G-A3, IB-A3, and TB-A1 are the most viable analogs, as binding energy was improved when compared to the parent drug. G-A4, IB-A4, IB-A5, TB-A3, and TB-A4 are also potential candidates, although there were slight regressions in binding energy to both muscarinic receptors for these analogs. By researching the effects of bioisosteric replacements of current anticholinergics, it is evident that there is a potential to provide asthmatics with more effective treatment options.

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Development of Diet-Induced Insulin Resistance in Drosophila melanogaster and Characterization of the Anti-Diabetic Effects of Resveratrol and Pterostilbene

Dhar et al. | Jul 02, 2018

Development of Diet-Induced Insulin Resistance in Drosophila melanogaster and Characterization of the Anti-Diabetic Effects of Resveratrol and Pterostilbene

Dhar and colleagues established a Type II diabetes mellitus (T2DM) model in fruit flies, using this model to induce insulin resistance and characterize the effects Resveratrol and Pterostilbene on a number of growth and activity metrics. Resveratrol and Pterostilbene treatment notably overturned the weight gain and glucose levels. The results of this study suggest that Drosophila can be utilized as a model organism to study T2DM and novel pharmacological treatments.

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Modular mimics of neuroactive alkaloids - design, synthesis, and cholinesterase inhibitory activity of rivastigmine analogs

Yu et al. | Sep 12, 2022

Modular mimics of neuroactive alkaloids - design, synthesis, and cholinesterase inhibitory activity of rivastigmine analogs

Naturally occurring neuroactive alkaloids are often studied for their potential to treat Neurological diseases. This team of students study Rivastigmine, a potent cholinesterase inhibitor that is a synthetic analog of physostigmine, which comes from the Calabar bean plant Physostigma venenosum. By comparing the effects of optimized synthetic analogs to the naturally occurring alkaloid, they determine the most favorable analog for inhibition of acetylcholinesterase (AChE), the enzyme that breaks down the neurotransmitter acetylcholine (ACh) to terminate neuronal transmission and signaling between synapses.

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