ArticleMarine drugs2019
Computational Tools in the Discovery of FABP4 Ligands: A Statistical and Molecular Modeling Approach.
Article in Marine drugs, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed, 26 citations in OpenAlex.
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- Steered Molecular Dynamics Simulations Study on FABP4 Inhibitors.Molecules (Basel, Switzerland) · 2023Article
- Heparan Sulfate and Enoxaparin Interact at the Interface of the Spike Protein of HCoV-229E but Not with HCoV-OC43.Viruses · 2023Article
- 1,2-Dibenzoylhydrazine as a Multi-Inhibitor Compound: A Morphological and Docking Study.International journal of molecular sciences · 2023Article
- Ligand Growing Experiments Suggested 4-amino and 4-ureido pyridazin-3(2Pharmaceuticals (Basel, Switzerland) · 2022Article
- Targeting the SARS-CoV-2 HR1 with Small Molecules as Inhibitors of the Fusion Process.International journal of molecular sciences · 2022Article
- Artificial Intelligence Technologies for COVID-19 De Novo Drug Design.International journal of molecular sciences · 2022Review
- Structural and Molecular Insight into Piperazine and Piperidine Derivatives as Histamine HACS chemical neuroscience · 2022Article
- Nitric Oxide Photo-Donor Hybrids of Ciprofloxacin and Norfloxacin: A Shift in Activity from Antimicrobial to Anticancer Agents.Journal of medicinal chemistry · 2021Article
- Pseudo-Dipeptide Bearing α,α-Difluoromethyl Ketone Moiety as Electrophilic Warhead with Activity against Coronaviruses.International journal of molecular sciences · 2021Article
- An Integrated Pharmacophore/Docking/3D-QSAR Approach to Screening a Large Library of Products in Search of Future Botulinum Neurotoxin A Inhibitors.International journal of molecular sciences · 2020Article
- Putative Inhibitors of SARS-CoV-2 Main Protease from A Library of Marine Natural Products: A Virtual Screening and Molecular Modeling Study.Marine drugs · 2020Article
- In Silico Screening for Novel Leucine Aminopeptidase Inhibitors with 3,4-Dihydroisoquinoline Scaffold.Molecules (Basel, Switzerland) · 2020Article
Corrections and comments
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Authors and funding
5 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Small molecule inhibitors of adipocyte fatty-acid binding protein 4 (FABP4) have received interest following the recent publication of their pharmacologically beneficial effects. Recently, it was revealed that FABP4 is an attractive molecular target for the treatment of type 2 diabetes, other metabolic diseases, and some type of cancers. In past years, hundreds of effective FABP4 inhibitors have been synthesized and discovered, but, unfortunately, none have reached the clinical research phase. The field of computer-aided drug design seems to be promising and useful for the identification of FABP4 inhibitors; hence, different structure- and ligand-based computational approaches have been used for their identification. In this paper, we searched for new potentially active FABP4 ligands in the Marine Natural Products (MNP) database. We retrieved 14,492 compounds from this database and filtered through them with a statistical and computational filter. Seven compounds were suggested by our methodology to possess a potential inhibitory activity upon FABP4 in the range of 97-331 nM. ADMET property prediction was performed to validate the hypothesis of the interaction with the intended target and to assess the drug-likeness of these derivatives. From these analyses, three molecules that are excellent candidates for becoming new drugs were found.
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