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Abstract

The molecular modelling studies of a series of dihydroalkoxybenzyloxopyrimidine (DABO) derivatives have been undertaken by establishing a quantitative structure activity relationship (QSAR) model towards their reverse transcriptase activity. An efficient QSAR model based on a sole descriptor, namely 'group chemical potential' has been established. The QSAR model with this DFT based descriptor has a q2 value 0.646 and r2 value 0.650.

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Dihydroalkoxybenzyloxopyrimidine HIV-1 Reverse transcriptase inhibition QSAR Group chemical potential

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Sarkar, A., Dipankar Jana, A., & Giri, N. (2018). Electrophilic Group Chemical Potential as Sole DFT based Descriptor in a QSAR Model for Non-Nucleoside HIV-1 Reverse Transcriptase Inhibition Activity of a Series DABO Derivatives. Asian Journal of Organic & Medicinal Chemistry, 3(4), 171–175. https://doi.org/10.14233/ajomc.2018.AJOMC-P150
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