In silico drug screening approach for the design of magic bullets: a successful example with anti-HIV fullerene derivatized amino acids.

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.

journal_name

J Chem Inf Model

authors

Durdagi S,Supuran CT,Strom TA,Doostdar N,Kumar MK,Barron AR,Mavromoustakos T,Papadopoulos MG

doi

10.1021/ci900047s

subject

Has Abstract

pub_date

2009-05-01 00:00:00

pages

1139-43

issue

5

eissn

1549-9596

issn

1549-960X

journal_volume

49

pub_type

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