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Design of Anti-HIV Ligands by Means of Minimal Topological Difference (MTD) Method
Chemistry Department, West University of Timisoara, Pestalozzi Street No.16, Timisoara, RO- 300115, Romania
Clinic of Preventive Cardiology and Cardiovascular Rehabilitation, University of Medicine and Pharmacy “Victor Babes” Timisoara, B-dul C.D. Loga 49, RO-300020, Romania
Faculty of Pharmacy, University of Medicine and Pharmacy “Victor Babes” Timisoara, Bd. Eftimie Murgu No. 2, Timisoara, RO-300041, Romania
Faculty of Chemistry, “Politehnica” University Timisoara, PiaNa Victoriei no. 2, Timisoara, RO- 300006, Romania
Institute of Chemistry “Coriolan Dragulescu” of the Romanian Academy, Bd. Mihai Viteazul No. 24, RO-300223, Timisoara, Romania
* Author to whom correspondence should be addressed.
Received: 7 November 2006; Accepted: 20 November 2006 / Published: 29 November 2006
Abstract: Molecular modeling and MTD methods are useful tools to assess both qualitative(SAR) and quantitative (QSAR) chemical structure-biological activity relationships. The 1-[(2-hydroxiethoxi)-methyl]-6-(phenylthio)thymine congeners (HEPT ligands) show in vitroanti-viral activity against the type-1 human immunodeficiency virus (HIV-1), which is theetiologic agent of AIDS. This work shows an extensive QSAR study performed upon a largeseries of 79 HEPT ligands using the MTD and HyperChem molecular modeling methods.The studied HEPT ligands are HIV reverse-transcriptase inhibitors. Their geometries wereoptimized and conformational analysis was carried out to build the hypermolecule, whichallowed applying the MTD method. The hypermolecule was used for space mapping of thereceptor’s interaction site. The obtained results show that there are three 3D molecular zonesimportant for the anti-HIV biological activity of the HEPT ligands under study.
Keywords: anti-HIV Ligands; Minimal Topological Difference (MTD) Method; molecular design.
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Duda-Seiman, C.; Duda-Seiman, D.; Dragos, D.; Medeleanu, M.; Careja, V.; Putz, M.V.; Lacrama, A.-M.; Chiriac, A.; Nutiu, R.; Ciubotariu, D. Design of Anti-HIV Ligands by Means of Minimal Topological Difference (MTD) Method. Int. J. Mol. Sci. 2006, 7, 537-555.
Duda-Seiman C, Duda-Seiman D, Dragos D, Medeleanu M, Careja V, Putz MV, Lacrama A-M, Chiriac A, Nutiu R, Ciubotariu D. Design of Anti-HIV Ligands by Means of Minimal Topological Difference (MTD) Method. International Journal of Molecular Sciences. 2006; 7(11):537-555.
Duda-Seiman, Corina; Duda-Seiman, Daniel; Dragos, Dan; Medeleanu, Mihai; Careja, Valentin; Putz, Mihai V.; Lacrama, Ana-Maria; Chiriac, Adrian; Nutiu, Remus; Ciubotariu, Dan. 2006. "Design of Anti-HIV Ligands by Means of Minimal Topological Difference (MTD) Method." Int. J. Mol. Sci. 7, no. 11: 537-555.