Pub. Date : 2019 Feb
PMID : 29436980
4 Functional Relationships(s)Download |
Sentence | Compound Name | Protein Name | Organism |
| 1 | Virtual screening of natural inhibitors targeting ornithine decarboxylase with pharmacophore scaffolding of DFMO and validation by molecular dynamics simulation studies. | Eflornithine | ornithine decarboxylase 1 | Homo sapiens |
| 2 | As per earlier studies, di-flouro-methyl-orninthine (DFMO) is a proven efficient inhibitor ODC targeting the catalytic activity, however, its usage is limited due to side effects. | Eflornithine | ornithine decarboxylase 1 | Homo sapiens |
| 3 | Finally, molecular dynamics simulations were performed for the natural molecule hit and DFMO in complex with ODC using Desmond. | Eflornithine | ornithine decarboxylase 1 | Homo sapiens |
| 4 | Among the hits shortlisted, 2-amino-5, 9, 13, 17-tetramethyloctadeca-8, 16-diene-1, 3, 14-triol (UNPD208110) was found to be highly potential, as it showed a higher binding affinity in terms of interactions with key active cavity residues, and also showed better ADMET property, HUMO-LUMO gap energy and more stable complex formation with ODC compared to DFMO. | Eflornithine | ornithine decarboxylase 1 | Homo sapiens |