Tailored-pharmacophore model to enhance virtual screening and drug discovery: a case study on the identification of potential inhibitors against drug-resistant Mycobacterium tuberculosis (3R)-hydroxyacyl-ACP dehydratases.
作者： Kgothatso E Machaba , Ndumiso N Mhlongo , Yussif M Dokurugu , Mahmoud ES Soliman
关键词: Prodrug 、 Drug resistance 、 Virtual screening 、 Drug 、 Bioinformatics 、 Mycobacterium tuberculosis 、 In silico 、 Drug discovery 、 Pharmacophore 、 Biology
摘要: Aim: Virtual screening (VS) is powerful tool in discovering molecular inhibitors that are most likely to bind drug targets of interest. Herein, we introduce a novel VS approach, so-called ‘tailored-pharmacophore’, order explore overcome resistance. Methodology & results: The emergence and spread resistance strains tuberculosis one the critical issues healthcare. A tailored-pharmacophore approach was found promising identify silico predicted hit with better binding affinities case mutations MtbHadAB as compared thiacetazone, prodrug used clinical treatment tuberculosis. Conclusion: This can potentially be enforced for discovery design drugs against wide range targets.
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