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A series of novel 3-aryl-6-adamantylmethyl-[1,2,4]triazolo[3,4- b ][1,3,4]thiadiazoles  6a–l  were synthesized by a simple method with the aim of developing novel HIV non-nucleoside reverse transcriptase inhibitors. All the synthesized compounds were structurally confirmed by spectral analyses. The structure of  6a  was unambiguously verified by X-ray structure determination. The synthesized compounds were evaluated for their anti-HIV activity and four analogs displayed moderate inhibitory activity with EC 50  values ranging from 10.10 to 12.40 μg mL –1 . Molecular docking of  6g  with HIV-1 reverse transcriptase was studied to rationalize some structure-activity relationships (SARs).

Synthesis, anti-HIV activity and molecular modeling study of 3-aryl-6-adamantylmethyl-[1,2,4]triazolo[3,4- b ][1,3,4]thiadiazole derivatives