Investigation of the interaction of hypoxia-inducible factor 1-alpha inhibitor, IDF-11774, with heat shock protein, HSP7
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ORIGINAL RESEARCH
Investigation of the interaction of hypoxia-inducible factor 1-alpha inhibitor, IDF-11774, with heat shock protein, HSP70, using quantum chemistry calculations Najmeh Karamoozian 1 & Maryam Dehestani 2 & Reza Behjatmanesh-Ardakani 1 Received: 3 December 2019 / Accepted: 28 January 2020 # Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract 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. Keywords IDF-11774 . Inhibitor . Hypoxia-inducible factor-1 . DFT . Quantum theory of atoms in molecule . Natural bond orbital
Introduction Cells protect themselves against cell damage or cell death using a series of heat shock proteins (HSP70) [1–5]. HSP70 proteins have a protective role and are present in all living organisms [5]. The location of these proteins is in the nucleus and cell cytoplasm [1]. HSP70 proteins play an important role in various processes such as protein bursts, accumulation and transmission, peptide crossings, and antigens processing under the influence of environmental conditions [6]. The lack of oxygen in the cell can increase and accumulate this protein. Cancer is defined as an uncontrolled growth of abnormal cells [7]. According to the conducted studies, when the size of the cancerous tumors reaches a certain level, for example, about 1 mm 3 , there is a shortage of food and oxygen (hypoxia) [8]. Under these conditions, tumor cells are able to
* Maryam Dehestani [email protected] 1
Department of Chemistry, Shahid Bahonar University of Kerman, Kerman, Iran
2
Department of Chemistry, Payam Noor University, Ardakan Center, Ardakan, Iran
meet the metabolic needs and eliminate toxic substances from the environment by using cells that are responsible for the formation of new vessels from the previous arteries [9]. The formation of new vessels is essential for many physiological processes such as growth, wound healing, and reproduction, as well as in pathologic conditions such as tumor growth and many chronic diseases. Various factors affect the regulation of this process in pathologic conditions such as cancer, which can be referred to as HIF-1α-stimulating agent [10–12]. This factor is active in hypoxic condi
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