Synthesis and In Silico Study of Some New -[1,3,4]thiadiazolimines and -Thiazolimines As Potential Inhibitors for SARS-CoV-2 Main Protease

Overview

Journal Curr Issues Mol Biol

Publisher MDPI

Specialty Molecular Biology

Date 2022 Oct 26

PMID 36286026

Authors

Sobhi M Gomha

Sayed M Riyadh

Magda H Abdellattif

Tariq Z Abolibda

Hassan M Abdel-Aziz

AbdElAziz A Nayl

Alaa M Elgohary

Abdo A Elfiky

Affiliations

Soon will be listed here.

Abstract

A novel series of -[1,3,4]thiadiazolimines, and -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 -haloketones, respectively. Docking studies were applied to test the binding affinity of the synthesized products against the M of SARS-CoV-2. The best compound, , 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 M using the PLIP web server were analyzed.

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