Profiling Chemobiological Connection between Natural Product and Target Space Based on Systematic Analysis
نویسندگان
چکیده
Natural products provide valuable starting points for new drugs with unique chemical structures. Here, we retrieve and join the LOTUS natural product database ChEMBL interaction to explore relations rhythm between features of biotarget spaces. Our analysis revealed biogenic pathways species taxonomy. Nitrogen-containing were more likely achieve high activity have a higher potential become candidate compounds. An apparent trend existed in target space originating from different biological sources. Highly active alkaloids related targets neurodegenerative or neural diseases. Oligopeptides polyketides mainly associated protein phosphorylation HDAC receptors. Fatty acids readily intervened various physiological processes involving prostanoids leukotrienes. We also used FusionDTA, deep learning model, predict affinity all 622 therapeutic drug targets, exploring products. data exploration provided global perspective on gaps chemobiological compounds through systematic prediction their space, which can be design repurposing.
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ژورنال
عنوان ژورنال: International Journal of Molecular Sciences
سال: 2023
ISSN: ['1661-6596', '1422-0067']
DOI: https://doi.org/10.3390/ijms241411265