Azaphenantherene derivatives as inhibitor of SARS CoV-2 Mpro: Synthesis, Physicochemical, Quantum chemical and Molecular docking analysis

Abstract 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 Mpro was carried out for the synthesized compounds and some suggested drugs for COVID-19. The docking results were then analyzed.