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

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

Document Type: Research Article

Publication date: October 1, 2013

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  • Letters in Drug Design & Discovery publishes original letters on all areas of rational drug design and discovery including medicinal chemistry, in-silico drug design, combinatorial chemistry, high-throughput screening, drug targets, and structure-activity relationships. The emphasis will be on publishing quality papers very rapidly. Letters will be processed rapidly by taking full advantage of Internet technology for both the submission and review of manuscripts. The journal is essential reading to all pharmaceutical scientists involved in research in drug design and discovery.
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