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A series of N-aryl heteroarylisopropanolamines in which an indole or a 3-arylpyrrole moiety was linked to an aryl group through an isopropanolamine linker, were designed and synthesized as potential anti-HIV-1-PR agents. Series was tested for their ability in blocking PR activity. As a rule, indole derivatives of class I exhibited more potency than pyrrole analogues of class 2 while tert-butylamide substituents increased anti-PR potency. In fact, bis tert-butylamide le showed the highest activity with IC50 = 25 muM. Even if not very potent, a simple class of anti-PR agents, with a facile synthetic pathway was discovered. QSAR Studies on isopropanolamines I and 2 were performed in comparison with diarylbutanols, a new class of non peptidic anti-PR agents, recently discovered by Agouron Pharmaceuticals. QSAR and CoMFA models based on 30 diarylbutanols used as a training set were developed. The obtained models were used to investigate the binding mode of the newly synthesized derivatives I and 2. The results of this study suggest that N-aryl heteroarylisopropanolamines bind to the PR active site similarly to the diarylbutanols of Agouron. (C) 2002 Elsevier Science Ltd. All rights reserved.

Design, synthesis and QSAR studies on N-aryl heteroarylisopropanolamines, a new class of non-peptidic HIV-1 protease inhibitors / DI SANTO, Roberto; Costi, Roberta; Marino, Artico; Silvio, Massa; Ragno, Rino; G. R., Marshall; P., La Colla. - In: BIOORGANIC & MEDICINAL CHEMISTRY. - ISSN 0968-0896. - STAMPA. - 10:8(2002), pp. 2511-2526. [10.1016/s0968-0896(02)00119-0]

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