Jiang, Xiangyi published the artcileDiscovery of novel 1,4-disubstituted 1,2,3-triazole phenylalanine derivatives as HIV-1 capsid inhibitors, SDS of cas: 5961-59-1, the main research area is structure activity HIV capsid inhibitor triazole phenylalanine; triazole phenylalanine derivative preparation HIV capsid inhibitor; CuAAC; HIV-1; HIV-1 capsid protein; Molecular dynamics simulation; Phenylalanine derivatives; SAR; Surface plasmon resonance.
The HIV-1 capsid (CA) protein plays crucial roles in both early and late stages of the viral life cycle, which has intrigued researchers to develop anti-HIV drugs that target it. Accordingly, in this research, we report the design, synthesis and biol. evaluation of a series of novel phenylalanine derivatives as HIV-1 CA protein inhibitors using the Cu(I)-catalyzed azide and alkyne 1,3-dipolar cycloaddition (CuAAC) reaction. Among this series of inhibitors, compound I displayed a remarkable anti-HIV activity (EC50 = 2.13μM, CC50 > 35.49μM). Furthermore, surface plasmon resonance (SPR) binding assays showed that compounds I and PF-74 (II, lead compound) have similar affinities to the HIV-1 CA monomer. Further investigation showed that the weak permeability and water solubility of representative compounds were probably the important factors that restricted their cell-based activity. Preliminary structure-activity relationships (SARs) were inferred based on the activities of these compounds and their known structure. The most promising new compound was studied with mol. dynamics simulation (MD) to determine the preferred interactions with the drug target. Finally, the activities of members of this series of inhibitors were deeply inspected to find the potential reasons for their anti-HIV-1 activity from various perspectives. This highlights the important factors required to design compounds with improved potency.
RSC Advances published new progress about Anti-HIV agents. 5961-59-1 belongs to class isoquinoline, name is 4-Methoxy-N-methylaniline, and the molecular formula is C8H11NO, SDS of cas: 5961-59-1.
Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem