STRUCTURE MODIFICATION: EFFECT OF LIPOPHILIC, ELECTRONIC, AND STERIC PARAMETERS OF N-BENZOYL-N'-PHENYLTHIOUREA COMPOUNDS ON ANTIVIRAL ACTIVITY OF COVID-19 BY IN SILICO

Abstract

N-benzoyl-N'-phenylthiourea (BFTU) compound is similar to amprenavir derivatives in the urea compound, chloroquine in the-NH group, and the benzene ring, which is a potent antiviral. This study evaluated the effect of lipophilic, electronic, and steric parameters of the BFTU compound on the antiviral activity of Covid-19. In silico docking using Autodock 4.2 to confirm the activity and pkCSM webserver to predict bioavailability and toxicity. The SARS-CoV-2 receptor was binding pocket with the Protein Data Bank (PDB) code 6LU7. Two and three dimensions of BFTU were generated using Marvin Sketch 20.4 and UCSF Chimera. Steric parameters affected the antiviral activity more than lipophilic and electronic parameters. A linear relationship was obtained on lipophilic, steric, and electronic parameters on activity, and a non-linear was on bioavailability and toxicity. The best activity was predicted for the N-benzoyl-N'-2,4-dichloro-phenylthiourea compound with a docking score of-9.12 kcal/mol. BFTU compounds are more potent as antiviral activity of Covid-19 compare to the reference drugs.