Online ISSN: 2515-8260

Author : Arikrishnan, Jayaraman


In-silico directions on Anti-diabetic and pkSCM Predictions of Novel Guanidinopyrimidines

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

European Journal of Molecular & Clinical Medicine, 2020, Volume 7, Issue 7, Pages 6968-6985

Novel 2-(3-(4-methyl / 4-chlorophenyl)guanidine-1-yl)-4,6-disubstituted phenyl pyrimidine (7) were synthesized by simple condensation between therapeutic chalcone with bioactive biguanide derivatives. It was established by different spectral studies. Furthermore, subject to ADMET prediction using pkSCM server and molecular docking studies against human glucokinase protein (PDB ID: 1V4S) plays an important role in the novel drug development of type 2 diabetes and the synthesized compounds results are compared with currently used FDA approved drug and also the theoretical calculations were performed by DFT method. To learn the compound reactivity; HOMO – LUMO energy-gap, MEP surface and some other properties of the compound 7a were investigated.

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.