Abstract

In this work, an N₄-donor Schiff base ligand, N,N'-(propane-1,2-diyl)bis(1-phenyl-1-(pyridin-2-yl)methanimine) (PPPM) and its Mn(II) complex, [Mn(PPPM)(OAc)₂]·3H₂O (1), were prepared and identified by elemental analysis, FT-IR, ¹H NMR spectroscopy as well single-crystal X-ray diffraction. X-ray structure analysis of 1 revealed a distorted square-face bicapped trigonal prism geometry around manganese atom with MnN₄O₄ environment containing an N₄-donor PPPM and two O₂-donor acetato ligands. The ligand has a chiral center on carbon atom which leads to the formation of a racemic mixture of complex 1. In the crystal structure of complex, intermolecular hydrogen bonds form R₄⁴(8) hydrogen bond motifs. The ability of two optical isomers of PPPM ligand and manganese complex to interact with 10 selected biomacromolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS, Top II, B-DNA) was investigated by docking studies. These studies revealed that PPPM^R,S and 1^R,S isomers can bind to these molecules better than doxorubicin (except B-DNA).

摘要

在这项工作中，N _{4 -}供体席夫碱配体，N，N '-（丙烷-1,2-二基）双（1-苯基-1-（吡啶-2-基）甲亚胺）（PPPM）及其Mn (II)配合物[Mn(PPPM)(OAc) ₂ ]·3H ₂ O ( 1 )，通过元素分析、FT-IR、¹ H NMR光谱以及单晶X射线衍射进行鉴定和鉴定。的X射线结构分析1揭示了扭曲的方面双帽三角棱柱几何周围锰原子与MNN ₄ ö ₄含N-环境₄端供体PPPM和两个O ₂-供体乙酰基配体。配体在碳原子上具有手性中心，这导致形成络合物1的外消旋混合物。在配合物的晶体结构中，分子间氢键形成R ₄ ⁴ (8) 氢键基序。通过对接研究，研究了 PPPM 配体和锰复合物的两种光学异构体与 10 个选定的生物大分子（BRAF 激酶、CatB、DNA 促旋酶、HDAC7、rHA、RNR、TrxR、TS、Top II、B-DNA）相互作用的能力。这些研究表明，与多柔比星（B-DNA 除外）相比，PPPM ^R,S和1 ^R,S异构体可以更好地与这些分子结合。