School of Health Sciences, University of KwaZulu-Natal, Durban, 4001, South Africa.
Chem Biol Drug Des. 2013 Aug;82(2):205-15. doi: 10.1111/cbdd.12152.
Using an integrated computational approach involving homology modelling, pharmacophore/structure-based virtual screening, molecular dynamics simulations and per-residue energy contribution, 10 compounds were proposed as potential TB inhibitors. Via validated docking calculations, binding free energy calculations showed that the proposed compounds presented better binding affinity with DNA gyrase B when compared to novobiocin. The compiled in silico approach employed in this study may serve as a useful tool in the process of the design and development of drugs, not only against TB, but also for a wide range of biological systems.
采用同源建模、基于药效团/结构的虚拟筛选、分子动力学模拟和残基能量贡献分析等综合计算方法，提出了 10 种化合物作为潜在的结核分枝杆菌抑制剂。通过验证的对接计算，结合自由能计算表明，与新生霉素相比，所提出的化合物与 DNA 拓扑异构酶 B 具有更好的结合亲和力。本研究中使用的计算机模拟方法可以作为设计和开发药物的有用工具，不仅针对结核病，还针对广泛的生物系统。
