From oncoproteins to spike proteins: the evaluation of intramolecular stability using hydropathic force field

Agosta Federica; Kellogg Glen E.; Cozzini Pietro

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From oncoproteins to spike proteins: the evaluation of intramolecular stability using hydropathic force field

机译：从癌蛋白到刺突蛋白：使用水疗法力场评估分子内稳定性

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Abstract Evaluation of the intramolecular stability of proteins plays a key role in the comprehension of their biological behavior and mechanism of action. Small structural alterations such as mutations induced by single nucleotide polymorphism can impact biological activity and pharmacological modulation. Covid-19 mutations, that affect viral replication and the susceptibility to antibody neutralization, and the action of antiviral drugs, are just one example. In this work, the intramolecular stability of mutated proteins, like Spike glycoprotein and its complexes with the human target, is evaluated through hydropathic intramolecular energy scoring originally conceived by Abraham and Kellogg based on the “Extension of the fragment method to calculate amino acid zwitterion and side-chain partition coefficients” by Abraham and Leo in Proteins: Struct. Funct. Genet. 1987, 2:130 − 52. HINT is proposed as a fast and reliable tool for the stability evaluation of any mutated system. This work has been written in honor of Prof. Donald J. Abraham (1936–2021).

机译：摘要蛋白质分子内稳定性的评价对蛋白质生物学行为和作用机制的理解起着关键作用。微小的结构改变，如单核苷酸多态性诱导的突变，会影响生物活性和药理学调节。影响病毒复制和对抗体中和的敏感性以及抗病毒药物作用的 Covid-19 突变只是一个例子。在这项工作中，突变蛋白质（如刺突糖蛋白及其与人类靶标的复合物）的分子内稳定性是通过 Abraham 和 Kellogg 最初构想的水感分子内能量评分来评估的，该评分基于 Abraham 和 Leo 在 Proteins： Struct 中提出的“扩展片段法以计算氨基酸两性离子和侧链分配系数”。功能。基因。1987， 2：130 − 52.HINT被提议作为任何突变系统稳定性评估的快速可靠的工具。这部作品是为了纪念唐纳德·亚伯拉罕教授（1936-2021）而写的。

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《Journal of Computer-Aided Molecular Design》 |2022年第11期|797-804|共8页
作者
Agosta Federica; Kellogg Glen E.; Cozzini Pietro;
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作者单位

University of Parma;

Virginia Commonwealth University;

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原文格式 PDF
正文语种英语
中图分类电子计算机在化学中的应用;结构化学;
关键词
Intramolecular stability; Scoring function; LogPo/w; Mutations;

机译：分子内稳定性;评分功能;LogPo/w;突变;

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From oncoproteins to spike proteins: the evaluation of intramolecular stability using hydropathic force field

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