Abstract

IN SILICO COMPUTATIONAL EXPLORATIONS OF SOME NOVEL PYRIMIDINE COMPOUNDS

Jyoti Maitry*, Suman Uraiha, Lata Patel Choudhary and Yogesh Pounikar

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Abstract

After searching several reputed pharmaceutical/medical databases such as PubMed, Scopus, etc., it was observed that not much information is available with Pyrimidine molecules due to limited substitutions, nonpopularity, and difficulty in synthesis and therefore more vacuum and gaps have been identified in context to pharmacodynamics, pharmacokinetics, toxicity, metabolites, interactions, targeting, etc. The prime objectives of this research endeavors molecular docking studies against inflammatory target using Schrodinger software; In silico target identification studies using SWISS tool; and In silico pharmacokinetic profiling of Pyrimidine molecules using QuikProp module. The outcomes of this research point towards hands-on-experience of handling several online free computational chemistry tools and their interpretations, along with plausibility for the index study tag.

Keywords: Pyrimidine, In silico, Pharmacokinetics, Toxicity, Computational, Docking.