Publications by authors named "J L Medina-Franco"
Natural product (NP) databases are crucial tools in computer-aided drug design (CADD). Over the past decade, there has been a worldwide effort to assemble information regarding natural products (NPs) isolated and characterized in certain geographical regions. In 2023, it was published LANaPDB, and to our knowledge, this is the first attempt to gather and standardize all the NP databases of Latin America.
View Article and Find Full Text PDFWe report the outcomes of the second session of the free online open-access workshop "Computational Applications in Secondary Metabolite Discovery (CAiSMD) 2022" that took place from 09 to 11 March 2022. The first session was held from 08 to 10 March 2021 and drew the attention of many early career scientists from academia and industry. The 23 invited speakers of this year's workshop also came from academia and industry and 222 registered participants from five continents (Africa, Asia, Europe, South, and North America) took part in the workshop.
View Article and Find Full Text PDFArticle Synopsis
- The COVID-19 pandemic has significantly impacted global healthcare, with new variants reducing the effectiveness of current treatments like vaccines and drugs.
- Researchers conducted a study using virtual screening and molecular dynamics simulations to identify potential antiviral compounds targeting the SARS-CoV-2 virus.
- They successfully identified twenty-two chemical structures from a public database and ten in-house molecules, which are cost-effective, easy to synthesize, and stable, making them promising options against emerging COVID-19 variants.
Chemical space is a multidimensional descriptor space that encloses all possible molecules, and at least 1 x 10 organic substances with a molecular weight below 500 Da are thought to be potentially relevant for drug discovery. Natural products have been the primary source of the new pharmacological entities marketed during the past forty years and continue to be one of the most productive sources for the creation of innovative medications. Chemoinformatics-based computational tools accelerate the drug development process for natural products.
View Article and Find Full Text PDFNatural products (NPs) are secondary metabolites of natural origin with broad applications across various human activities, particularly the discovery of bioactive compounds. Structural elucidation of new NPs entails significant cost and effort. On the other hand, the dereplication of known compounds is crucial for the early exclusion of irrelevant compounds in contemporary pharmaceutical research.
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