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Therapeutic Potential of HMF and Its Derivatives: a Computational Study.
| Content Provider | Europe PMC |
|---|---|
| Author | Singh, Shashank Kumar Sasmal, Soumya Kumar, Yatender |
| Abstract | Over the past century, chemicals and energy have increasingly been derived from non-renewable resources. The growing demand for essential chemicals and shrinking inventory make reliable, sustainable sources essential. Carbohydrates offer by far the greatest carbon supply. Furan compounds, a particular family of dehydration products, are believed to offer high chemical potential. Here, we analyze 5-HMF (5, hydroxymethylfurfural) and some of its derivatives in particular, a furan-type platform chemical. To analyze the therapeutic potential of HMF and its derivatives, this study utilized cutting-edge technologies such as computer-aided drug design, virtual screening, molecular docking, and molecular dynamic simulation. We conducted 189 docking simulations and examined some of the most promising dock poses using the molecular dynamic simulator. As for the receptors for our compounds, the leading candidates are human acetylcholinesterase, beta-lactamases, P. aeruginosa LasR, and S. aureus tyrosyl-tRNA synthetases. Out of all derivatives considered in this study, 2,5-furandicarboxylic acid (FCA) performed best.Graphical Abstract |
| Related Links | https://europepmc.org/backend/ptpmcrender.fcgi?accid=PMC10206368&blobtype=pdf |
| ISSN | 02732289 |
| Journal | Applied Biochemistry and Biotechnology [Appl Biochem Biotechnol] |
| DOI | 10.1007/s12010-023-04547-1 |
| PubMed Central reference number | PMC10206368 |
| PubMed reference number | 37223872 |
| e-ISSN | 15590291 |
| Language | English |
| Publisher | Springer US |
| Publisher Date | 2023-05-24 |
| Publisher Place | New York |
| Access Restriction | Open |
| Rights License | This article is made available via the PMC Open Access Subset for unrestricted research re-use and secondary analysis in any form or by any means with acknowledgement of the original source. These permissions are granted for the duration of the World Health Organization (WHO) declaration of COVID-19 as a global pandemic. © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2023, Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. |
| Subject Keyword | HMF Docking MD Simulation Therapeutic Antimicrobial |
| Content Type | Text |
| Resource Type | Article |
| Subject | Medicine Environmental Engineering Molecular Biology Biochemistry Bioengineering Applied Microbiology and Biotechnology Biotechnology |
