Virtual screening and computer aided analysis of 2,4,6-trisubstituted triazines as antimalarial agents | Abstract

Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

ISSN: 0975-413X
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Virtual screening and computer aided analysis of 2,4,6-trisubstituted triazines as antimalarial agents

Author(s): Swaraj Patil and *Rajesh Sharma

The virtual screening carried out on the malarial inhibitors in search of generation of novel compound, till date no proper medication available for prophylactic of dangerous disease malarial. So in the seek of novel compounds three dimensional quantitative structure activity relationship analysis (3D-QSAR) performed using k nearest neighbor molecular field analysis (kNN MFA) method on a twenty 2,4,6-trisubstituted triazines derivatives as antimalarial agent by molecular design suite. The best model generated with 7.5 dissimilarity values with 2k and 2i as test set the statistical parameters were q2 and Predr2 for stepwise (0.8229 and 0.674), genetic algorithm (0.699 and 0.7521) and stimulated annealing (0.7069 and 0.6901) respectively. In virtual screening analysis the steric descriptor indicates that bulky groups were required for enhancing the activity at R position and on triazine ring, while the electrostatic groups suggested for attaching the electron donating and withdrawing groups at R position on triazine ring for enhancing the activity. Inhibition of the Tyr 108 leads to discontinue the metabolic process in protein, finally the enzyme fatal. The Tyr 108 of glutathione transferase interacts with morpholino ring. Thus structural requirement predicted by QSAR analysis and docking was used to design a noble compound.


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