INSILICO MODELLING, SYNTHESIS AND BIOEVALUATION OF
THIAZOLOPYRIMIDE CONJOINED PYRIDINES
N.Umarani*, K.Ilango, P.Valentina, and T.Ishwarya.
Department of Pharmaceutical Chemistry, SRM College of Pharmacy,
SRM University, Kattankulathur-603203, Tamil Nadu, India.
Current medicinal chemists aim to characterize both pharmacological and ADMET
profiles at the beginning of drug discovery to minimize drug failure. In present investigation a
new novel series of 28 thiazolopyrimidine were subjected to ADMET predictions using various
software and web services. Out of 28 analogues only ten were chosen on the basis of Lipinski’s
rule of five. The Percentage absorption was found to be 98%. The selected analogues were good
substrate of Cytochrome p450 enzymes and undergo various metabolic reactions. They are also
bind with albumin and p-glycoprotein hence longer half-life. Only few analogues showed
toxicity. PASS prediction of biological activity revealed that all the drug-like molecules would
possess anti-inflammatory activity. Docking studies of the filtered analogues as MAP Kinase
inhibitors have been done using Argus Lab. All the selected thiazolopyrimidine moieties showed
good ADMET properties and docking scores ranging between -8.03 and -9.85 Kcal/mol. The
report illustrated that the binding orientations of the synthesized compound 10c in the active site
of MAP Kinase which plays an important role in the mediation of neuroinflammation. The
thiazolopyrimidine congeners would be synthesized by different cyclocondensation reactions.
Analogue 7-bis ( 4-chlorophenyl ) -N- ( pyridin-2-yl ) -7H-[ 1,3 ] thiazolo [ 3,2-a ] pyrimidin - 3
( 2H ) - imine emerged as a molecule with significant invitro anti-inflammatory activity when
compared with standard Diclofenac. The synthesized congeners would be structurally
characterized by IR, NMR and Mass spectral analysis followed by invitro HRBC membrane
stabilization method for bioevaluation of Anti-inflammatory.