IDF-11774 is an inhibitor of hypoxia-inducible factor-1 (HIF-1) which can bind to heat shock protein (HSP70) and inhibit its chaperon action. To determine the structural, electronic, and thermochemical aspects in interactions between IDF-11774 and its derivatives with active space of HSP70, a density functional theory (DFT) study and quantum theory of atoms in molecule (QTAIM) analysis have been used. The QTAIM method has been utilized to describe the nature of various possible interactions between IDF-11774 and its derivatives with active space of HSP70 in terms of bond critical points. Chemical properties of these compounds were studied using HOMO and LUMO, global hardness, electronic chemical potential, and global electrophilicity power. On the other hand, based on natural bond orbital (NBO) analysis, we have discussed charge transfer between IDF-11774 and its derivatives with active space of HSP70.

中文翻译：

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使用量子化学计算研究缺氧诱导因子 1-α 抑制剂 IDF-11774 与热休克蛋白 HSP70 的相互作用

IDF-11774 是一种低氧诱导因子-1 (HIF-1) 抑制剂，可与热休克蛋白 (HSP70) 结合并抑制其伴侣作用。为了确定 IDF-11774 及其衍生物与 HSP70 活性空间之间相互作用的结构、电子和热化学方面，已使用密度泛函理论 (DFT) 研究和分子中原子的量子理论 (QTAIM) 分析。QTAIM 方法已被用来描述 IDF-11774 及其衍生物与 HSP70 活性空间之间的各种可能相互作用的性质，即键合临界点。使用 HOMO 和 LUMO、全局硬度、电子化学势和全局亲电功率研究了这些化合物的化学性质。另一方面，基于自然键轨道（NBO）分析，