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Updated: Mar 28, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
Efavirenz a nonnucleoside reverse transcriptase inhibitor of first-generation: Approaches based on its medicinal
Mônica M Bastos1, Carolina C P Costa2, Talitha C Bezerra3
1Fundação Oswaldo Cruz, Instituto de Tecnologia em Fármacos, Farmanguinhos - Fiocruz, Departamento de Síntese de Fármacos, Manguinhos, 21041-250, Rio de Janeiro, RJ, Brazil.
Abstract:
Acquired immunodeficiency syndrome (AIDS) is a disease caused by human immunodeficiency virus (HIV) that affects individuals on all continents. In 1987, the antiretroviral therapy began increasing survival rates and improving the quality of life for patients. Efavirenz (EFV) is a drug widely used in the treatment of HIV-AIDS since 1998. Belonging to a class of nonnucleoside reverse transcriptase inhibitors (NNRTI), it directly blocks the action of the enzyme and consequently the multiplication of the virus. Although EFV has provided excellent results in reducing viral load, cases of resistance associated with adverse effects have led to the search to find new analogs of this drug. Although many researchers are involved in this quest, curiously there is still no clinical substitute for EFV. To develop a second-generation version of EFV, it is essential understand the structure-activity relationships of the derivative compounds. Thus, the aims of the present review are to compare EFV and its derivatives using medicinal chemistry and to describe the main synthetic routes.
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