Sobhi, Rania; Farag, Nahla A.; Khalid, Haidy published the artcile< Lead discovery of new antiviral entities through the generation of 3D-QSAR pharmacophore hypothesis virtual screening and molecular docking study>, Application of C19H34O2, the main research area is QSAR pharmacophore hypothesis mol docking antiviral entity.
Sofosbuvir (Sovaldi) is the most successful clin. used antiviral agent targeted for the treatment of Hepatitis C. The study is aiming to discover new lead entities acting as specific inhibitors of the NS5B RNA-dependent RNA polymerase that is essential for viral replication. The recent approach of computer-aided drug design is a challenge nowadays in drug discovery. We generate a 3D-QSAR pharmacophore model from a training set of 17 nucleoside analog inhibitors including Sofosbuvir with congeneric structures and known (IC50) for each antiviral agent. A valid 3D- QSAR pharmacophore model has been successfully generated to identify the binding features responsible for the biol. activity using Discovery Studio software version The generated hypothesis is used for virtual screening of 3D databases which reveals 73 nucleoside analogs as coded compounds of expected nucleoside inhibitor antiviral activity. Followed by Mol. Docking of the compounds of highest fit values to the prepared HCV RNA dependent RNA polymerase NS5B enzyme which is downloaded from the protein data bank (4WTG) with its natural inhibitor SOFOSBUVIR DIPHOSPHATE GS-607596 to estimate the binding affinity and the geometrical orientation of the proposed compound in the HCV RNA dependent RNA polymerase NS5B binding site.
World Journal of Pharmacy and Pharmaceutical Sciences published new progress about Antiviral agents. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Application of C19H34O2.
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics