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

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In Silico Drug Screening Approach for the Design of Magic Bullets: A Successful Example with Anti-HIV Fullerene Derivatized Amino Acids
Durdagi, Serdar
Μαυρομούστακος, Θωμάς
Παπαδόπουλος, Μάνθος Γ.
Kumar, Mananjali K.
Supuran, Claudiu T.
Barron, Andrew R.
Doostdar, Nadjmeh
Strom, T. Amanda
Άρθρο σε επιστημονικό περιοδικό
2009-05
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.
Washington
Ηλεκτρονικοί υπολογιστές. Επιστήμη των υπολογιστών (EL)
Χημεία (Γενικά) (EL)
Electronic computers. Computer science (EN)
Chemistry (General) (EN)
Computer Science, Information Systems
Computer Science, Interdisciplinary Applications
Chemistry, Multidisciplinary
English
American Chemical Society
Journal of Chemical Information and Modeling
© AMER CHEMICAL SOC
© AMER CHEMICAL SOC (EN)
National Hellenic Research Foundation (NHRF)
Helios - Repository of the National Hellenic Research Foundation (NHRF)



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