We are analyzing https://link.springer.com/article/10.1007/s11030-022-10485-7.

Title:
Ligand-based in silico identification and biological evaluation of potential inhibitors of nicotinamide N-methyltransferase | Molecular Diversity
Description:
Nicotinamide N-methyltransferase (NNMT) is a protein coding gene, which methylates the nicotinamide (NA) (vitamin B3) to produce 1-methylnicotinamide (MNA). Several studies have suggested that the overexpression of NNMT is associated with different metabolic disorders like obesity and type-2 diabetes thereby making it an important therapeutic target for development of anti-diabetic agents. Here we describe a workflow for identification of new inhibitors of NNMT from a library of small molecules. In this study, we have hypothesized a four-point pharmacophore model based on the pharmacophoric features of reported NNMT inhibitors in the literature. The statistically significant pharmacophore hypothesis was used to explore the Maybridge compound library that resulted in mapping of 1330 hit compounds on the proposed hypothesis. Subsequently, a total of eight high scoring compounds, showing good protein–ligand interactions in the molecular docking study, were selected for biological evaluation of NNMT activity. Eventually, four compounds were found to show significant inhibitory activity for NNMT and can be further explored to design new derivatives around the identified scaffolds with improved activities as NNMT inhibitors. Graphical abstract
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Topics {✒️}

ligand-based pharmacophore model month download article/chapter molecular dynamics simulation visual molecular dynamics action drugs—ridgeline therapeutics mohammad imran siddiqi human nicotinamide n-methyltransferase metabolic methylation sink nicotinamide n-methyl transferase ligand-based van haren mj small molecule inhibitor article kushavah protein-ligand complexes small organic molecules full article pdf important therapeutic target emerging therapeutic target author information authors related subjects molecular docking study privacy choices/manage cookies nicotinamide n-methyltransferase design small molecules small molecule inhibitors check access instant access metabolic disorders metabolic signaling pathways usage analysis protein coding gene sirt1 protein stabilization pharmacophore modeling author correspondence european economic area anti-diabetic agents moreno-navarrete jm 3d database searching extra precision glide multi-level parallelism post-translational modification reported nnmt inhibitors article log /products/maestro structure-activity relationship conditions privacy policy high scoring compounds integrated modeling program applied chemical theory

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         description:Nicotinamide N-methyltransferase (NNMT) is a protein coding gene, which methylates the nicotinamide (NA) (vitamin B3) to produce 1-methylnicotinamide (MNA). Several studies have suggested that the overexpression of NNMT is associated with different metabolic disorders like obesity and type-2 diabetes thereby making it an important therapeutic target for development of anti-diabetic agents. Here we describe a workflow for identification of new inhibitors of NNMT from a library of small molecules. In this study, we have hypothesized a four-point pharmacophore model based on the pharmacophoric features of reported NNMT inhibitors in the literature. The statistically significant pharmacophore hypothesis was used to explore the Maybridge compound library that resulted in mapping of 1330 hit compounds on the proposed hypothesis. Subsequently, a total of eight high scoring compounds, showing good protein–ligand interactions in the molecular docking study, were selected for biological evaluation of NNMT activity. Eventually, four compounds were found to show significant inhibitory activity for NNMT and can be further explored to design new derivatives around the identified scaffolds with improved activities as NNMT inhibitors.
         datePublished:2022-07-06T00:00:00Z
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            Molecular dynamics
            Biochemistry
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            Polymer Sciences
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      headline:Ligand-based in silico identification and biological evaluation of potential inhibitors of nicotinamide N-methyltransferase
      description:Nicotinamide N-methyltransferase (NNMT) is a protein coding gene, which methylates the nicotinamide (NA) (vitamin B3) to produce 1-methylnicotinamide (MNA). Several studies have suggested that the overexpression of NNMT is associated with different metabolic disorders like obesity and type-2 diabetes thereby making it an important therapeutic target for development of anti-diabetic agents. Here we describe a workflow for identification of new inhibitors of NNMT from a library of small molecules. In this study, we have hypothesized a four-point pharmacophore model based on the pharmacophoric features of reported NNMT inhibitors in the literature. The statistically significant pharmacophore hypothesis was used to explore the Maybridge compound library that resulted in mapping of 1330 hit compounds on the proposed hypothesis. Subsequently, a total of eight high scoring compounds, showing good protein–ligand interactions in the molecular docking study, were selected for biological evaluation of NNMT activity. Eventually, four compounds were found to show significant inhibitory activity for NNMT and can be further explored to design new derivatives around the identified scaffolds with improved activities as NNMT inhibitors.
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         NNMT inhibitor
         Virtual screening
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         general
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         Polymer Sciences
         Pharmacy
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