Table of Contents

Letter

In Silico Drug Screening Approach for the Design of Magic Bullets: A Successful Example with Anti-HIV Fullerene Derivatized Amino Acids

Supporting Info

Serdar Durdagi*^†^‡, Claudiu T. Supuran^§, T. Amanda Strom, Nadjmeh Doostdar, Mananjali K. Kumar, Andrew R. Barron, Thomas Mavromoustakos^† and Manthos G. Papadopoulos*^†

Institute of Organic and Pharmaceutical Chemistry, The National Hellenic Research Foundation, Vas. Constantinou Avenue 48, 11635 Athens, Greece; Department of Biology Chemistry and Pharmacy, Freie Universit

t Berlin, Takustrasse 3, 14195 Berlin, Germany; Laboratorio di Chimica Bioinorganica, Dipartimento di Chimica, University of Florence Via della Lastruccia, 3, Room 188 Polo Scientifico, 50019 - Sesto Fiorentino, Italy; Richard E. Smalley Institute for Nanoscale Science and Technology, Center for Biological and Environmental Nanotechnology, and Department of Chemistry, Rice University, Houston, Texas 77005, and Department of Chemistry, University of Athens, 15784 Athens, Greece

J. Chem. Inf. Model., 2009, 49 (5), pp 1139–1143

DOI: 10.1021/ci900047s

Publication Date (Web): April 16, 2009

* Corresponding author phone: +302107273894; fax: +302107273872; e-mail: mpapad@eie.gr (M.G/P.) and durdagis@eie.gr (S.D.)., †

The National Hellenic Research Foundation.

, ‡

Freie Universitt Berlin.

, §

University of Florence.

Rice University.

University of Athens.

Abstract

A database has been derived from recently reported [60]fullerene derivatives, and their binding scores with HIV-1 PR have been computed using docking techniques. Computational methods have been used to predict which derivatives may have high binding affinities, and for these compounds biological tests have been performed with purified PR. Experimental results confirm the high binding scores of fullerene derivatives predicted from the docking calculations. Our measurements showed that the fullerene derivative (Fmoc-Baa) has about three times better inhibitory binding (K_i = 36 nM) than the most active fullerene-based inhibitor (K_i = 103 nM) currently available.

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