Azzeddine Annan, Noureddine Raiss, Sanae Lemrabet, Nezha Elomari, El Harti Elmir, Abdelkarim Filali-Maltouf, Leila Medraoui, Hicham Oumzil
OBJECTIVES: Antiretroviral therapy (ART) efficacy is jeopardized by the emergence of drug resistance mutations in HIV, compromising treatment effectiveness. This study aims to propose novel analogs of Effavirenz (EFV) as potential direct inhibitors of HIV reverse transcriptase, employing computer-aided drug design methodologies. METHODS: Three key approaches were applied: a mutational profile study, molecular dynamics simulations, and pharmacophore development. The impact of mutations on the stability, flexibility, function, and affinity of target proteins, especially those associated with NRTI, was assessed...
2024: International Journal of Immunopathology and Pharmacology