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The theophylline-7-acetic acid (7-TAA) scaffold is a promising novel lead compound for antimycobacterial activity. Here, we derive a model for antitubercular activity prediction based on 14 7-TAA derivatives with amino acid moieties and their methyl esters. The model is applied to a combinatorial library, consisting of 40 amino acid and methyl ester derivatives of 7-TAA. The best three predicted compounds are synthesized and tested against Mycobacterium tuberculosis H37Rv. All of them are stable, non-toxic against human cells and show antimycobacterial activity in the nanomolar range being 60 times more active than ethambutol.

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Abstract:The synthesis of methylxanthine derivatives could provide a sound approach to developing new analogues with similar or novel pharmacological profiles. The synthesis of six new compounds: two derivatives of 8-substituted-1,3,7-trimethylxanthine and four derivatives of 1-propyl-3,7-dimethylxanthine containing a cyclohexyl fragment, are presented. The structures were confirmed by elemental analyses using Furrier Transform Infrared Spectroscopy (FTIR) and Nuclear Magnetic Resonance (NMR) spectral data. The chemical reactivity of the new molecules was assessed, based on computed values for their electrophilicity index, molecular hardness, and chemical potential. The structures were identified as hard molecules, relatively inert to electrophilic attack, whereas Compound10d was outlined as the most prominent for accepting electrons. UDC Classification: 615.3 DOI: http://dx

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