Ivashchenko, Andrey A.; Ivanenkov, Yan A.; Aladinskiy, Vladimir A.; Karapetian, Ruben N.; Koryakova, Angela G.; Ryakhovskiy, Alexey A.; Mitkin, Oleg D.; Kravchenko, Dmitry V.; Savchuk, Nikolai P.; Zagribelnyy, Bogdan A.; Ivashchenko, Alexander V. published the artcile< Synthesis, biological evaluation and in silico modeling of novel pan-genotypic NS5A inhibitors>, Safety of 4-(4-Methyl-1-piperazinyl)phenylboronic Acid, the main research area is peptide linked bisimidazole preparation NS5A inhibitor mol modeling SAR; Combinatorial synthesis; HCV; In silico modeling; Medicinal chemistry; NS5A inhibitors.
A series of novel small-mol. pan-genotypic hepatitis C virus (HCV) NS5A inhibitors with picomolar activity containing 2-[(2S)-pyrrolidin-2-yl]-5-[4-(4-{2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl}buta-1,3-diyn-1-yl)aryl]-1H-imidazole core was designed based on mol. modeling study and SAR anal. The constructed in silico model and docking study provide a deep insight into the binding mode of this type of NS5A inhibitors. Based on the predicted binding interface authors have prioritized the most crucial diversity points responsible for improving antiviral activity. The synthesized mols. were tested in a cell-based assay, and compound I exhibited an EC50 value in the range of 2.9-34 pM against six genotypes of NS5A HCV, including gT3a, and demonstrated favorable pharmacokinetic profile in rats. This lead compound can be considered as an attractive candidate for further clin. evaluation.
Bioorganic & Medicinal Chemistry published new progress about Alkadiynes Role: PAC (Pharmacological Activity), PKT (Pharmacokinetics), PRP (Properties), RCT (Reactant), SPN (Synthetic Preparation), THU (Therapeutic Use), BIOL (Biological Study), RACT (Reactant or Reagent), PREP (Preparation), USES (Uses). 229009-40-9 belongs to class piperazines, and the molecular formula is C11H17BN2O2, Safety of 4-(4-Methyl-1-piperazinyl)phenylboronic Acid.
Referemce:
Piperazine – Wikipedia,
Piperazines – an overview | ScienceDirect Topics