1.
Polycyclic Aromatic Compounds
; : 1-16, 2022.
Article
in English
| Taylor & Francis | ID: covidwho-2087543
2.
Curr Issues Mol Biol
; 44(10): 4540-4556, 2022 Sep 30.
Article
in English
| MEDLINE | ID: covidwho-2065737
ABSTRACT
A novel series of bis-[1,3,4]thiadiazolimines, and bis-thiazolimines, with alkyl linker, were synthesized through general routes from cyclization of 1,1'-(hexane-1,6-diyl)bis(3-phenylthiourea) and hydrazonoyl halides or α-haloketones, respectively. Docking studies were applied to test the binding affinity of the synthesized products against the Mpro of SARS-CoV-2. The best compound, 5h, has average binding energy (-7.50 ± 0.58 kcal/mol) better than that of the positive controls O6K and N3 (-7.36 ± 0.34 and -6.36 ± 0.31 kcal/mol). Additionally, the docking poses (H-bonds and hydrophobic contacts) of the tested compounds against the Mpro using the PLIP web server were analyzed.