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4D-QSAR: Perspectives in Drug Design
Molecules 2010, 15(6), 3958-3992; doi:10.3390/molecules15063958

Design, Synthesis and Structure-activity Studies of Rhodanine Derivatives as HIV-1 Integrase Inhibitors

3, 2, 2, 3, 1
1 Department of Pharmacology and Pharmaceutical Sciences, University of Southern California, School of Pharmacy, 1985 Zonal Avenue, PSC 304, Los Angeles, CA 90033, USA 2 N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky avenue, 47, 119991 Moscow, Russia 3 D.I. Mendeleev Russian University for Chemical Technology, Miusskaya sq., 9, 125047 Moscow, Russia
* Author to whom correspondence should be addressed.
Received: 8 March 2010 / Revised: 13 May 2010 / Accepted: 15 May 2010 / Published: 1 June 2010
(This article belongs to the Special Issue Structure-Based Drug Design)
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Raltegravir was the first HIV-1 integrase inhibitor that gained FDA approval for use in the treatment of HIV-1 infection. Because of the emergence of IN inhibitor-resistant viral strains, there is a need to identify innovative second-generation IN inhibitors. Previously, we identified 2-thioxo-4-thiazolidinone (rhodanine)-containing compounds as IN inhibitors. Herein, we report the design, synthesis and docking studies of a series of novel rhodanine derivatives as IN inhibitors. All these compounds were further tested against human apurinic/apyrimidinic endonuclease 1 (APE1) to determine their selectivity. Two compounds showed significant cytotoxicity in a panel of human cancer cell lines. Taken together, our results show that rhodanines are a promising class of compounds for developing drugs with antiviral and anticancer properties.
Keywords: rhodanine; HIV-1; integrase; APE1; 2-thioxo-4-thiazolidinone; docking rhodanine; HIV-1; integrase; APE1; 2-thioxo-4-thiazolidinone; docking
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Ramkumar, K.; Yarovenko, V.N.; Nikitina, A.S.; Zavarzin, I.V.; Krayushkin, M.M.; Kovalenko, L.V.; Esqueda, A.; Odde, S.; Neamati, N. Design, Synthesis and Structure-activity Studies of Rhodanine Derivatives as HIV-1 Integrase Inhibitors. Molecules 2010, 15, 3958-3992.

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