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Proposal of Potent Inhibitors for a Bacterial Cell Division Protein FtsZ: Molecular Simulations Based on Molecular Docking and ab Initio Molecular Orbital Calculations

机译：用于细菌细胞分裂蛋白FTSZ的有效抑制剂的提议：基于分子对接的分子模拟和AB Initio分子轨道算法

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摘要

The inhibition of a bacterial cell division protein, filamentous temperature-sensitive Z (FtsZ), prevents the reproduction of Mycobacteria. To propose potent inhibitors of FtsZ, the binding properties of FtsZ with various derivatives of Zantrin ZZ3 were investigated at an electronic level, using molecular simulations. We here employed protein–ligand docking, classical molecular mechanics (MM) optimizations, and ab initio fragment molecular orbital (FMO) calculations. Based on the specific interactions between FtsZ and the derivatives, as determined by FMO calculations, we proposed novel ligands, which can strongly bind to FtsZ and inhibit its aggregations. The introduction of a hydroxyl group into ZZ3 was found to enhance its binding affinity to FtsZ.

机译：抑制细菌细胞分裂蛋白，丝状温度敏感Z（FTSZ），可防止分枝杆菌的繁殖。为了提出FTSZ的有效抑制剂，使用分子模拟在电子水平下研究了FTSZ与ZantrinZZ3各种衍生物的FTSZ的结合特性。我们在这里使用蛋白质 - 配体对接，经典分子力学（mm）优化，以及AB初始分子分子轨道（FMO）计算。基于FYSZ和衍生物之间的特异性相互作用，如FMO计算所确定的，我们提出了新的配体，它可以强烈地与FTSZ结合并抑制其聚集。发现将羟基引入ZZ3中，增强其对FTSZ的结合亲和力。

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期刊名称 Antibiotics
作者
Shohei Yamamoto; Ryosuke Saito; Shunya Nakamura; Haruki Sogawa; Pavel Karpov; Sergey Shulga; Yaroslav Blume; Noriyuki Kurita;
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作者单位

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年(卷),期 2020(9),12
年度 2020
页码 846
总页数 15
原文格式 PDF
正文语种
中图分类分子生物学;
关键词
FtsZ;

机译：FTSZ;

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专利

1. Binding sites of Zantrin inhibitors to the bacterial cell division protein FtsZ: Molecular docking and ab initio molecular orbital calculations [J] . Chemical Physics: A Journal Devoted to Experimental and Theoretical Research Involving Problems of Both a Chemical and Physical Nature . 2020,第期

机译：Zantrin抑制剂与细菌细胞分裂蛋白FTSZ的结合位点：分子对接和AB Initio分子轨道计算
2. Proposal of novel inhibitors for vitamin-D receptor: Molecular docking, molecular mechanics and ab initio molecular orbital simulations [J] . Nakamura Shunya, Saito Ryosuke, Yamamoto Shohei, Biophysical Chemistry: An International Journal Devoted to the Physical Chemistry of Biological Phenomena . 2021,第1期

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3. Proposal of novel natural inhibitors of severe acute respiratory syndrome coronavirus 2 main protease: Molecular docking and ab initio fragment molecular orbital calculations [J] . Shaji Divya, Yamamoto Shohei, Saito Ryosuke, Biophysical Chemistry: An International Journal Devoted to the Physical Chemistry of Biological Phenomena . 2021,第1期

机译：严重急性呼吸综合征冠状病毒2主要蛋白酶的新型天然抑制剂的提议：分子对接和AB初始分子分子轨道计算
4. Ab initio molecular simulations based on FMO method for proposing potent inhibitors to reverse transcriptase of HIV [C] . Ryosuke Takeda, Ryushi Kadoya, Ittetsu Kobayashi, International Conference on Advanced Informatics: Concepts, Theory and Applications . 2016

机译：基于FMO方法的从头算分子模拟，提出有效抑制剂来抑制HIV逆转录酶
5. 1alpha,25-dihydroxyvitamin D3 Agonist and Histone Deacetylase Inhibitor Bifunctional Ligand Discovery Virtual Docking, Synthesis, Fluorescence Polarization-Based Screening, and Molecular Dynamics Simulations . [D] . Burger, Melanie C. 2011

机译：1alpha，25-dihydroxyvitamin D3激动剂和组蛋白脱乙酰基酶抑制剂双功能配体的发现虚拟对接，合成，基于荧光偏振的筛选和分子动力学模拟。
6. Development of a potent 2-oxoamide inhibitor of secreted phospholipase A2 guided by molecular docking calculations and molecular dynamics simulations [O] . Sofia Vasilakaki, Efrosini Barbayianni, Georgios Leonis, -1

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7. Proposal of Potent Inhibitors for a Bacterial Cell Division Protein FtsZ: Molecular Simulations Based on Molecular Docking and ab Initio Molecular Orbital Calculations [O] . Shohei Yamamoto, Ryosuke Saito, Shunya Nakamura, 2020

机译：用于细菌细胞分裂蛋白FTSZ的有效抑制剂的提议：基于分子对接的分子模拟和AB Initio分子轨道算法

Proposal of Potent Inhibitors for a Bacterial Cell Division Protein FtsZ: Molecular Simulations Based on Molecular Docking and ab Initio Molecular Orbital Calculations

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