Online ISSN: 2515-8260

Keywords : ADMET- pkSCM prediction

Synthesis, Characterization, ADMET Prediction and Molecular Docking Studies Against COVID-19 Proteins of Novel 2-(3- (4-substituted aryl)guanidine-1-yl)-4- phenyl-6-(thiophene-2-yl)pyrimidines

Jayaraman Arikrishnan; Srinivasan Pazhamalai; Haridoss Manikandan; Selvarasu Sekar; Panneerselvam Kalaivani; Mannathusamy Gopalakrishnan

European Journal of Molecular & Clinical Medicine, 2020, Volume 7, Issue 3, Pages 3930-3948

Novel 2-(3-(4-substitutedaryl)guanidine-1-yl)-4-phenyl-6-(thiophene-2-yl)pyrimidines (7) were synthesized by simple condensation between chalcones with therapeutic biguanide derivatives. The novel guanidinopyrimidine derivatives (7) were characterized by different spectral studies. Furthermore, subjected into ADMET prediction using pkSCM software and molecular docking studies against different kinds novel RNA proteins such as, spike (PDB ID: 6XC3), main protease (3CLpro - PDB ID: 6LU7), RNA-dependent RNA polymerase (RdRp – PDB ID: 6W9Q) and host protein ACE2 (PDB ID:1R42) spike protein and also the activities are compared with FDA approved few human trial drugs such as hydroxychloroquine (HQC), favipiravir and lopinavir.