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.Application of 524-12-9 The following contents are mentioned in the article:
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. This study involved multiple reactions and reactants, such as 1,8,9-Trihydroxy-3-methoxy-6H-benzofuro[3,2-c]chromen-6-one (cas: 524-12-9Application of 524-12-9).
1,8,9-Trihydroxy-3-methoxy-6H-benzofuro[3,2-c]chromen-6-one (cas: 524-12-9) belongs to benzofurans derivatives. Many natural or synthetic compounds containing benzofuran skeletons have been found to possess remarkable activity as agrochemicals and pharmaceuticals. They are also prone to polymerisation in the presence of concentrated mineral acids and Lewis acids.Application of 524-12-9
Referemce:
Benzofuran – Wikipedia,
Benzofuran | C8H6O – PubChem