1538-08-5Relevant articles and documents
Design, synthesis, biological evaluation and computational study of novel triazolo [4,3-a]pyrazin analogues
Jethava, Divya J.,Acharya, Prachi T.,Vasava, Mahesh S.,Bhoi, Manoj N.,Bhavsar, Zeel A.,Rathwa, Sanjay K.,Rajani, Dhanji P.,Patel, Hitesh D.
, p. 168 - 192 (2019/03/04)
The triazolo [4,3-a]pyrazin analogues are of interest due to their potential activity against various infectious and non-infectious disease. In search of suitable potent drug candidate, we report here the design, synthesis, characterization, biological activities and computation study of novel triazolo [4,3-a]pyrazin analogues. The synthesized molecules were characterized by various spectroscopic studies such as IR, Mass, 1H NMR, 13C NMR and elemental analysis. The newly synthesized compounds were evaluated for their in vitro biological activities such as anti-malarial, anti-tuberculosis, anti-bacterial and anti-fungal activities against plasmodium falciparum, H37Rv, various bacterial and fungal strains, respectively. The molecular docking study was carried out with enzyme aspartic proteinase zymogen proplasmepsin II from plasmodium falciparum to analyze their binding orientation in the active site of the aspartic proteinase enzyme. The best docking complex was subjected to molecular dynamics simulation to illustrate the stability of these complexes and the most prominent interactions during the simulated trajectory. We have also calculated ADMET properties of all the synthesized compounds to predict the pharmacokinetic properties for the selection of the active and bioavailability of compounds.
Blue phosphorescent bipyridine-based iridium(III) complex for vacuum-deposited organic light-emitting diodes
Jang, Jae-Ho,Park, Jeong Yong,Kim, Hee Un,Park, Hea Jung,Kang, In-Nam,Lee, Jun Yeob,Hwang, Do-Hoon
, p. 7047 - 7052 (2018/06/29)
We have synthesized and characterized a blue phosphorescent iridium(III) complex (dfpypy)2Ir(tftamp), which contains 2,6-difluoro-2,3-bipyridine (dfpypy) as the main ligand and 4-methyl-2-(3-trifluoromethyl-1H-1,2,4-triazol-5-yl)pyridine (tftamp) as the ancillary ligand. The photophysical, electrochemical, and electroluminescent (EL) properties of (dfpypy)2Ir(tftamp) were investigated. Vacuum-deposited blue and white organic light-emitting diodes (OLEDs) were fabricated using (dfpypy)2Ir(tftamp) in 1,3-bis(carbazol-9-yl)benzene (mCP) as the emitting layer. The EL spectrum of (dfpypy)2Ir(tftamp) exhibited emission maximum at 472 nm with a full-width at half-maximum (FWHM) of 81 nm and Commission Internationale de L’Eclairage (CIE) coordinates of (0.17, 0.27) at 100 cd · m?2. In addition, white-light-emitting devices were fabricated, which exhibited CIE coordinates of (0.42, 0.40) and a correlated color temperature (CCT) of 3,237 K at 1000 cd · m?2, close to the standard warm-white light CIE coordinates of (0.44, 0.40) and CCT of 3,000 K.
Rational design and characterization of heteroleptic phosphorescent iridium(iii) complexes for highly efficient deep-blue OLEDs
Feng, Yansong,Zhuang, Xuming,Zhu, Dongxia,Liu, Yu,Wang, Yue,Bryce, Martin R.
supporting information, p. 10246 - 10252 (2016/11/17)
Two new deep-blue iridium(iii) complexes, (dfpypy)2IrFptz (Ir1) and (Medfpypy)2IrFptz (Ir2), comprising difluoro-bipyridyl (dfpypy) derivatives as cyclometaling ligands and a chelated pyridyl-triazole (Fptz) ancillary ligand are reported. The bipyridyl ligands lead to a significantly increased HOMO-LUMO gap and a hypsochromic shift of the phosphorescence compared to phenylpyridyl analogs. Density function theory (DFT) calculations and electrochemical measurements for Ir1 and Ir2 support their genuine blue phosphorescent emission. The combination of ancillary and cyclometalating ligands in Ir1 and Ir2 significantly influences the molecular orbitals of both complexes, leading to clearly distinct electron density distributions of the HOMO and LUMO compared with other blue-emitting Ir(iii) derivatives. Both complexes Ir1 and Ir2 show deep-blue emission with λmax values in the region of 435-465 nm with high PLQYs and short excited-state lifetimes. The phosphorescent organic light emitting diodes (PhOLEDs) based on Ir1 and Ir2 achieve remarkably high EL performance with low efficiency roll-off at high luminance. The bluest color (CIEx,y 0.14, 0.11) and the highest EL efficiency were achieved in the device based on Ir2 (Device 2), where the peak EQE/PE of 13.0%/11.2 lm W-1 together with the corresponding values of 12.6%/8.8 lm W-1 and 10.1%/5.0 lm W-1 at the practical luminances of 100 and 1000 cd m-2 respectively, strongly compete with those of any deep-blue fluorescent and/or phosphorescent OLEDs with similar CIE coordinates previously reported.