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Letters in Drug Design & Discovery


ISSN (Print): 1570-1808
ISSN (Online): 1875-628X

Bifunctional Anti-HIV/TB Inhibitors: Perspective from In-Silico Design and Molecular Dynamics Simulations

Author(s): Lauren Blake and Mahmoud E. S. Soliman

Volume 10, Issue 8, 2013

Page: [706 - 712] Pages: 7

DOI: 10.2174/15701808113109990023

Price: $65


A Hybrid pharmacophore and structure-based drug design approach, aided by binding mode analysis, molecular dynamics simulations and per-residue energy contribution calculations, was used to design five novel structural scaffolds as potential bifunctional anti-HIV/TB inhibitors. Binding free energy calculations demonstrated that the proposed compounds exhibited better binding affinities towards HIV PR and BlaC enzymes when compared to prototype drugs, darunavir and meropenem, respectively. The lead design strategy presented in this work could serve as a useful tool for developing bifunctional inhibitors against wide range of biological targets.

Keywords: Dual acting HIV/TB inhibitors, HIV-1 protease inhibitors, B-lactamase inhibitors, TB, computer-aided drug design, Bifunctional inhibitors.

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