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STUDIES ON 8-TERTBUTYL CAFFEINE: AN IN SILICO APPROACH TO MECHANISTIC STUDIES

Publication Type : Journal Article

Publisher : International Journal for Computational Biology

Source : International Journal for Computational Biology 2014, 2 (1), 12. https://doi.org/10.34040/IJCB.2.1.2014.12.

Url : https://www.researchgate.net/publication/272510846_Studies_on_8-tertbutyl_caffeine_An_in_silico_approach_to_mechanistic_studies

Campus : Amritapuri

School : School of Biotechnology

Department : Chemistry

Year : 2014

Abstract : Amminecobalt (III) promoted aerial oxidation of alkyl hydrazines undergoing homolytic alkylation of xanthines selectively at C-8 position. No modeling studies have been done previously on these compounds. An attempt was made to predict the mechanism involved in this spontaneous reaction using molecular modeling. The predictions revealed that homolytic aromatic substitution of alkyl radical exhibits primary isotopic effect. We try to correlate the importance of in silico approaches towards mechanistic studies in such compounds.

Cite this Research Publication : Suravajhala, R.; Varadwaj, P. K. STUDIES ON 8-TERTBUTYL CAFFEINE: AN IN SILICO APPROACH TO MECHANISTIC STUDIES. International Journal for Computational Biology 2014, 2 (1), 12. https://doi.org/10.34040/IJCB.2.1.2014.12.

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