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Updated: Jul 16, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
Identification of lamivudine conformers by Raman scattering measurements and quantum chemical calculations
B G Pereira1, C D Vianna-Soares, A Righi
1Escola de Farmácia, Universidade Federal de Minas Gerais, Av. Antônio Carlos, 6627, Campus Pampulha, 30123-970 Belo Horizonte, Minas Gerais, Brazil.
Abstract:
Characterization of nucleoside and non-nucleoside human immunodeficiency virus (HIV) reverse transcriptase inhibitors conformers, NRTIs and NNRTIs, respectively, is fundamental for an improved treatment of infected individuals. Three conformers in lamivudine I powder are quickly identified in this work by assignment of some Raman peaks to their vibrational frequencies, as obtained by first principles quantum chemical calculations. The method is proposed as a practical procedure for non-destructive identification, analysis, and process monitoring of NRTIs and NNRTIs conformers.
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