Discovery of two novel hetero-tricyclic lead scaffolds as PDE5A inhibitor: virtual screening, molecular docking and pharmacophore modeling approach was written by Mali, Dipak Pralhad;Bhatia, Neela Manish. And the article was included in Natural Product Research in 2021.Computed Properties of C14H16O3 This article mentions the following:
Phosphodiesterase 5A enzyme has been the upcoming and promising target in hypertension management. In this research, reported 270 bioactive natural products having antihypertensive potential were selected and docked against PDE5A using vLife MDS 4.6 software. Based on docking score, π-stacking, H-bond and ionic interactions with PDE5A, 82 tricyclic compounds were selected for further study. Protein residue Gln817A was associated in H-boding, Leu804A in ionic interaction whereas Val782A and Phe820A were associated in π-stacking interaction with ligand. In silico docking studies resulted in discovery of oxygen containing naphthofuran and nitrogen and oxygen containing pyrano quinolizine tricyclic lead scaffolds as novel PDE5A inhibitors. Addnl., developed pharmacophore model suggested that one center of hydrogen bond acceptor, one aromatic center and two aliphatic centers are min. pharmacophoric features required in the mol. so as to show sildenafil like activity. The identified lead scaffolds would provide novel platform for drug discovery of bioactive natural products. In the experiment, the researchers used many compounds, for example, (3R,3aR)-3-(Furan-3-yl)-3a,7-dimethyl-3a,4,5,6-tetrahydroisobenzofuran-1(3H)-one (cas: 28808-62-0Computed Properties of C14H16O3).
(3R,3aR)-3-(Furan-3-yl)-3a,7-dimethyl-3a,4,5,6-tetrahydroisobenzofuran-1(3H)-one (cas: 28808-62-0) belongs to benzofurans derivatives.Benzofuran is one of the most significant oxygen-containing heterocycles consisting of fused benzene and furan ring, which are widely presented in various naturally occurring and synthetically active compounds. Benzofurans are stable towards alkali and readily polymerize on treatment with sulfuric acid, due to which they are useful for the preparation of low cost chemically relatively inert resins.Computed Properties of C14H16O3
Referemce:
Benzofuran – Wikipedia,
Benzofuran | C8H6O – PubChem