Fullerene derivative as anti-HIV protease inhibitor: molecular modeling and QSAR approaches

Mini Reviews in Medicinal Chemistry
M IbrahimA A Elsayed

Abstract

A Fullerene based system is modified in order to increase its solubility and enhance its ability to carry a protein-like structure. The modified structure, which is proposed to act as HIV-1 protease inhibitor, is [C₆₀-C2H4N-(2,4- XCOCH₂OH)C₆H₄], where the X atom is either O, S or Se. The geometry optimization, vibrational spectra and thermodynamics were performed using semiempirical quantum mechanical PM3 method in order to study the proposed compounds. Furthermore, the quantitative structure activity relationship (QSAR) properties of the compounds are calculated at the same level of theory. Results indicate a possible use of the investigated structures as HIV-1 protease inhibitors. The compounds containing oxygen is more stable as compared to the other two compounds.

Citations

Jul 11, 2013·Nanomedicine·Anthony DellingerChristopher L Kepley
May 27, 2014·Bioorganic & Medicinal Chemistry Letters·Oleksandr L KobzarAndriy I Vovk
Jul 12, 2017·Organic Letters·Airat R TuktarovUsein M Dzhemilev
May 6, 2020·International Journal of Nanomedicine·Hung-Jin HuangShan-Hui Hsu
Jan 1, 2016·Medicinal Chemistry Research : an International Journal for Rapid Communications on Design and Mechanisms of Action of Biologically Active Agents·Abdo A Elfiky, Wael M Elshemey

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