RESUMO
Organic fluorescence sensor for selectively detecting and quantifying toxic heavy metal ions has received significant interest due to their environmental hazards. Herein, we have designed and synthesized a simple tripodal Schiff base ligand (1) based on hydroxy-naphthaldehyde and tris(2-aminoethyl)amine (TREN) and demonstrated highly selective turn-on fluorescence sensing of Cd2+ ions. The free ligand did not show any fluorescence in DMF. In contrast, Cd2+ (10- 4 M) addition exhibited a strong enhancement of fluorescence at 450 nm. Interestingly, other metal ions including Zn2+, which exhibit similar chemistry, did not show any turn-on fluorescence. The concentration-dependent studies of 1 with Cd2+ showed the detection limit of 6.78 × 10- 8 M. NMR spectra of 1 with Cd2+ and computational studies were performed to understand the mechanism of sense.
RESUMO
As the world undergone unpreceded time of tragedy with the corona virus, many researchers have raised to showcase their scientific contributions in terms of novel configured anti-viral drugs until now. Herein, we designed pyrimidine based nucleotides and assessed for the binding capability with SARS-CoV-2 viral replication targets of nsp12 RNA-dependent RNA polymerase and Mpro main protease. Molecular docking studies showed all the designed compounds to possess good binding affinity, with a few compounds which outperforms the control drug remdesivir GS-5743 and its active form GS-441524. Further molecular dynamics simulation studies confirmed their stability and preservation of the non-covalent interactions. Based on the present findings Ligand2-BzV_0Tyr, ligand3-BzV_0Ura, and ligand5-EeV_0Tyr showed good binding affinity with Mpro, whereas, ligand1-BzV_0Cys and Ligand2-BzV_0Tyr showed good binding affinity with RdRp, thus could act as potential lead compounds against SARS-CoV-2, which needs further validation studies. In particular, Ligand2-BzV_0Tyr could be more beneficial candidate with the dual target specificity for Mpro and RdRp.