It is of interest to elucidate the binding mode analysis of 18 sulphonated flavones in the non nucleoside inhibitory binding pocket of the HIV-1 reverse transcriptase (PDB ID: 1RTD). We further compared them with the known Non Nucleosidic Reverse Transcriptase Inhibitors (NNRTI) drug molecules such as delaviridine, nevirapine and etravirine. Molecular docking studies of sulphonated flavones were performed in the binding pocket of reverse transcriptase using the PatchDock server. The flavones have different binding energies with RT and the atomic contact energy (ACE) value of sulfonated flavones range from-389 to-231 Kcal/mol while docking of the commercialized NNRTI showed the ACE value range from -486 to -224 Kcal/mol. This shows that most sulfonated flavones have ACE similar to the known NNRTI. Thus, seven compounds (FS-6, FS-7, FS-8, FS-9, FS-14, FS-15, FS-17) were reported as potent, selective, orally bio available, and nontoxic lead based on ADMET screening and effective binding analysis in the active site of the reverse transcriptase (PDB ID: 1RTD) for further consideration. We further document that compounds (FS-1, FS-10, FS-4 and FS-12) have unfavorable binding features to be considered as leads.

2015-01-01·Talanta2区 · 化学

Characterization of monovarietal virgin olive oils by phenols profiling

2区 · 化学

Article

作者: de Castro, María Dolores Luque ; Priego-Capote, Feliciano ; Sánchez de Medina, Verónica

The phenolic profiles of seven monovarietal virgin olive oils (VOOs) - viz. Arbequina, Arbosana, Cornicabra, FS-17, Hojiblanca, Picual and Sikitita - were characterized by using a quantitative strategy based on LC-MS/MS and the selected reaction monitoring (SRM) mode. Data dependent methods, based on precursor ion scanning, product ion scanning and neutral loss scanning, were developed for confirmatory analysis of secoiridoid derivatives. The observed phenolic profiles were used to find correlation between pairs of phenols and similarity trends among the monovarietal VOOs. A Pearson analysis revealed several correlations among phenols with p-value<0.01 and correlation coefficient (R)>0.75 in the seven monovarietal VOOs. Cluster analysis showed two main clusters between VOOs, formed by Arbequina/Hojiblanca/Cornicabra/Picual and Sikitita/Arbosana/FS-17. High correlations (R>0.7) were observed for the following pairs of VOOs: Arbequina/Hojiblanca (R=0.77), essentially supported on levels of hydroxytyrosol acetate (3,4-DHPEA-AC) and dialdehydic forms of secoiridoids; Cornicabra/FS-17 (R=0.81) and Picual/FS-17 (R=0.79), by correlation of flavonoids and secoiridoid derivatives in general. The highest correlation was observed for the pair Picual/Cornicabra (R=0.99). This preliminary study allowed setting similarities and dissimilarities between monovarietal VOOs by analysis of the phenolic profile. The observed connections between phenols for different varieties have been tentatively interpreted according to the main pathways for phenols biosynthesis.

1991-06-01·Virus Research3区 · 医学

Decreased replication capacity of a duck hepatitis B virus mutant with altered distal pre-S region

3区 · 医学

Article

作者: Chantal Jaquet ; Christian Trépo ; Li Ji-su ; Isabelle Fourel

We have observed in a previous study that insertion, deletion and partial frameshift mutation in the distal pre-S region did not abolish replication capacity of the duck hepatitis B virus (DHBV) (Li et al., 1989, J. Virol. 63, 4965-4968). To compare further the relative replication capacity between the pre-S mutant and wild type virus, ducts were infected with either the wild type DHBV strain or a pre-S mutant (FS-17) characterized by a total change of nine consecutive amino acid codons in the distal pre-S region. Compared with the wild type virus, FS-17 exhibited decreased replication capacity whether in separate or mixed infection. The decreased viral replication was correlated with delayed appearance of supercoiled DNA and viral RNA in the hepatocytes. Besides, FS-17 induced persistent viremia when inoculated into 1-day-old ducklings; hence the transient viremia which had been observed in the previous study was probably due to the time delay needed to generate compensatory deletion mutation.

100 项与 FS-17 相关的药物交易

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