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Int. J. Mol. Sci. 2006, 7(11), 537-555; doi:10.3390/i7110537
Article

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

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Received: 7 November 2006; Accepted: 20 November 2006 / Published: 29 November 2006
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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. anti-HIV Ligands; Minimal Topological Difference (MTD) Method; molecular design.
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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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.

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.

Chicago/Turabian Style

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.


Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert