3D molecular similarity methods: Application to Modeling HIV-1 Reverse Transcriptase Inhibitor Binding

机译：3D分子相似性方法：在模拟HIV-1逆转录酶抑制剂结合中的应用

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A comparison of Non-Nucleoside HIV-1 Reverse Transcriptase (HIV1-RT) Inhibitors from four pharmaceutical companies (Nevirapine, Boehringer-Ingelheim; TIBO, Janssen; L-697,661, Merck; and BHAP, Pharmacia & Upjohn) is used as an example of how 3D molecular-field similarity methods can be applied when the structres differ significantly. Matching the 3D Molecular Steric Volumes (MSV) and Molecular Electrostatic Potential (MEP) fields provides the means for comparison of these molecules without the need to identify specific atoms or groups. The general procedure outlined in the preceding contribution "3D MOLECULAR SIMILARITY METHODS: In Search of a Pharmacophore" has been followed in developing an overlay "binding" model. The recent availability of the experimental crystal structures of Nevirapine (3HVT) and TIBO (1HNV) forming a complex with the HIV1-RT allows comparison of their relative orientation into the protein active site with the overlay obtained by molecular similarity matching, and a good agreement between the two overlays is found.

机译：以四个制药公司的非核苷HIV-1逆转录酶（HIV1-RT）抑制剂的比较为例（Nevirapine，Boehringer-Ingelheim; TIBO，Janssen; L-697,661，Merck;和BHAP，Pharmacia＆Upjohn）当结构明显不同时，如何应用3D分子场相似性方法。匹配3D分子立体体积（MSV）和分子静电势（MEP）字段可提供比较这些分子的方法，而无需识别特定的原子或基团。在开发叠加的“绑定”模型时，遵循了前面的贡献“ 3D分子相似性方法：寻找药典”中概述的一般步骤。奈韦拉平（3HVT）和TIBO（1HNV）与HIV1-RT形成复合物的实验晶体结构的最新可用性使得可以将它们相对定向进入蛋白质活性位点的过程与通过分子相似性匹配获得的覆盖物进行比较，并且达成了良好的协议找到两个叠加层之间。

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《NATO Advanced Study Institute on Experimental and Computational Approaches to Structure-Based Drug Design May 9-19, 1996 Erice, Sicily, Italy》|1996年|p.211-222|共12页
会议地点 Erice(IT)
作者
Douglas C. Rohrer; Jordi Mestres;
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正文语种 eng
中图分类药学;
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1. Molecular modeling studies of dihydro-alkyloxy-benzyl-oxopyrimidines (DABOs) as non-nucleoside inhibitors of HIV-1 reverse transcriptase using 3D-QSAR, Topomer CoMFA and molecular docking simulations [J] . Dong Minghui, Ren Yujie RSC Advances . 2015,第18期

机译：使用3D-QSAR，Topomer CoMFA和分子对接模拟研究作为HIV-1逆转录酶非核苷抑制剂的二氢-烷氧基-苄基-氧嘧啶（DABO）的分子模型研究
2. Molecular Modeling Calculations of HIV-1 Reverse Transcriptase Nonnucleoside Inhibitors: Correlation of Binding Energy with Biological Activity for Novel 2-Aryl-Substituted Benzimidazole Analogues [J] . Marilyn B. Kroeger Smith, Brian M. Hose, Arie Hawkins, Journal of Medicinal Chemistry . 2003,第10期

机译：HIV-1逆转录酶非核苷抑制剂的分子建模计算：新型2-芳基取代的苯并咪唑类似物的结合能与生物活性的相关性。
3. Combining docking, molecular dynamics and the linear interaction energy method to predict binding modes and affinities for non-nucleoside inhibitors to HIV-1 reverse transcriptase [J] . Carlsson J, Boukharta L, Aqvist J Journal of Medicinal Chemistry . 2008,第9期

机译：结合对接，分子动力学和线性相互作用能方法来预测非核苷抑制剂与HIV-1逆转录酶的结合方式和亲和力
4. 3D molecular similarity methods: Application to Modeling HIV-1 Reverse Transcriptase Inhibitor Binding [C] . Douglas C. Rohrer, Jordi Mestres, NATO NATO advanced study institute on experimental and computational approaches to structure-based drug design . 1998

机译：3D分子相似性方法：应用于拟合HIV-1逆转录酶抑制剂结合的应用
5. Binding of the Nonnucleoside Reverse Transcriptase Inhibitor Efavirenz to HIV-1 Reverse Transcriptase Monomers and Dimers. [D] . Braz, Valerie Ann. 2011

机译：非核苷逆转录酶抑制剂依非韦伦对HIV-1逆转录酶单体和二聚体的结合。
6. Application of 3D-QSAR Pharmacophore and Molecular Docking in the Molecular Design of Diarylpyrimidine Derivatives as HIV-1 Nonnucleoside Reverse Transcriptase Inhibitors [O] . Genyan Liu, Wenjie Wang, Youlan Wan, 2018

机译：3D-QSAR药理学和分子对接在二芳基嘧啶衍生物作为HIV-1非核苷逆转录酶抑制剂的分子设计中的应用
7. Molecular modeling studies of HIV-1 non-nucleoside reverse transcriptase inhibitors using 3D-QSAR, virtual screening, and docking simulations [O] . Jian-Bo Tong, Shang-Shang Qin, Shan Lei, 2019

机译：使用3D-QSAR，虚拟筛选和对接模拟的HIV-1非核苷逆转录酶抑制剂的分子建模研究

3D molecular similarity methods: Application to Modeling HIV-1 Reverse Transcriptase Inhibitor Binding

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