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首页> 外文期刊>African Journal of Biotechnology >Studies of molecular modeling on drug design of Listeria monocytogenes internalin B -sheet
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Studies of molecular modeling on drug design of Listeria monocytogenes internalin B -sheet

机译：Listeria单核细胞增生药物设计的分子模拟研究 - 表格

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Internalin B (InlB)?is an extracellular virulence factor of the bacterium?Listeria monocytogenes, (italic) and it contains seven leucine rich repeats (LRRs) which is composed of seven β-strands aligned to form a continuous β–sheet. This β–sheet which is composed of a linear arrangement of five exposed aromatic amino acids is a hot–spot for host receptor (Met) binding and this is the goal of our studies. At first glance, the molecule were optimized with 6 to 31G (d,p) basis set in the gas phase at the Hartree–Fock (HF) level of theory. To simulate the solvent effect, the HF optimized parameters were used as initial input for subsequent HF/self–consistent reaction field (SCRF) calculations in a variety of solvents which represent a wide range of solvent properties from the point of view of polarity, as well as the hydrogen bond donor and acceptor strength, implementing 6 to 31G (d,p) atomic basis set. For deeper investigations of β–sheet folding, thermodynamic signatures of this biomolecule as an island of cooperatively–ordered hydrogen–bonded network by calculating Gibbs free energy and enthalpy were determined. Four different temperatures that this bacterium may encounter in the environment, and in cold-blooded animals or warm-blooded hosts in three solvent media were used. Then, NMR studies?was?carried out on the basis of gauge-including atomic orbital (GIAO) method at HF/6–31G (d,p) level of theory, to gain more insight to solvent effects on aromatic amino acids?15N and?17O atoms shielding in order to probe InlB–Met (ligand–protein) binding via clarifying of chemical shift mapping and dynamics.
机译：内部B（INLB）？是细菌的细胞外毒力因子吗？李斯特菌单核细胞增生，（斜体），它含有七个亮氨酸富β-β-链组成，其与形成连续β-片。该β-片材​​由五个暴露的芳族氨基酸的线性排列组成是宿主受体（MET）结合的热点，这是我们研究的目标。乍一看，分子用6至31g（d，p）的基础进行了优化，在Hartree-fock（HF）理论水平的气相中。为了模拟溶剂效应，将HF优化参数用作随后的HF /自我一致反应场（SCRF）计算的初始输入，其各种溶剂，从极性的角度来看，这是一种溶剂的各种溶剂性能，如以及氢键供体和受体强度，实施6至31g（d，p）原子基。为了更深入地研究β-片材折叠，通过计算Gibbs自由能和焓来确定该生物分子作为协作氢键网络岛的热力学签名。使用这种细菌在环境中可能遇到的四种不同的温度，并且在三种溶剂培养基中使用寒血动物或温血宿主。然后，NMR研究？在HF / 6-31G（D，P）理论水平的仪表 - 包括原子轨道（GIAO）方法的基础上进行，以提高对芳族氨基酸的溶剂效应更有洞察力？15N并且通过澄清化学换档映射和动力学来探测inlb-met（配体 - 蛋白）结合的17O原子屏蔽。

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