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Design of Anti-HIV Ligands by Means of Minimal Topological Difference (MTD) Method

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Chemistry Department, West University of Timisoara, Pestalozzi Street No.16, Timisoara, RO- 300115, Romania
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Clinic of Preventive Cardiology and Cardiovascular Rehabilitation, University of Medicine and Pharmacy “Victor Babes” Timisoara, B-dul C.D. Loga 49, RO-300020, Romania
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Faculty of Pharmacy, University of Medicine and Pharmacy “Victor Babes” Timisoara, Bd. Eftimie Murgu No. 2, Timisoara, RO-300041, Romania
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Faculty of Chemistry, “Politehnica” University Timisoara, PiaNa Victoriei no. 2, Timisoara, RO- 300006, Romania
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Institute of Chemistry “Coriolan Dragulescu” of the Romanian Academy, Bd. Mihai Viteazul No. 24, RO-300223, Timisoara, Romania
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Author to whom correspondence should be addressed.
Int. J. Mol. Sci. 2006, 7(11), 537-555; https://0-doi-org.brum.beds.ac.uk/10.3390/i7110537
Received: 7 November 2006 / Accepted: 20 November 2006 / Published: 29 November 2006
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. View Full-Text
Keywords: anti-HIV Ligands; Minimal Topological Difference (MTD) Method; molecular design. anti-HIV Ligands; Minimal Topological Difference (MTD) Method; molecular design.
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MDPI and ACS Style

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. https://0-doi-org.brum.beds.ac.uk/10.3390/i7110537

AMA Style

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. https://0-doi-org.brum.beds.ac.uk/10.3390/i7110537

Chicago/Turabian Style

Duda-Seiman, Corina, Daniel Duda-Seiman, Dan Dragos, Mihai Medeleanu, Valentin Careja, Mihai V. Putz, Ana-Maria Lacrama, Adrian Chiriac, Remus Nutiu, and Dan Ciubotariu. 2006. "Design of Anti-HIV Ligands by Means of Minimal Topological Difference (MTD) Method" International Journal of Molecular Sciences 7, no. 11: 537-555. https://0-doi-org.brum.beds.ac.uk/10.3390/i7110537

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