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.jpg): Failed to open stream: No such file or directory in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 117 ä-/-ä 2020 ; 28
(ä): 100470
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Azaphenantherene derivatives as inhibitor of SARS CoV-2 M(pro): Synthesis,
physicochemical, quantum chemical and molecular docking analysis
#MMPMIDC7332229
Venkateshan M
; Suresh J
; Muthu M
; Ranjith Kumar R
ä-/-ä 2020[Aug]; 28
(ä): 100470
PMIDC7332229
show ga
The crystal structure of
2-(1H-indol-3-yl)-4-phenyl-5,6-dihydrobenzo[h]quinoline-3-carbonitrile (Ia) and
2-(5-bromo-1H-indol-3-yl)-4-(4-methoxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile
(Ib) were elucidated using single crystal X-ray diffraction. The cyclohexadiene
ring adopts screw boat conformation in compound (Ia) and distorted screw boat in
compound (Ib). The pyridine ring is effectively planar. The qualitative and
quantitative analyses of hydrogen bonding interactions in the compounds were done
using Hirshfeld surface analysis, QTAIM and NCI. DFT/B3LYP level of theory was
used to optimize both the compounds. These compounds drug-like behaviors were
studied using HOMO-LUMO analysis. The molecular docking analysis against M(pro)
was carried out for the synthesized compounds and some suggested drugs for
COVID-19. The docking results were then analyzed.