Department of Chemistry, Faculty of Science, Aligarh Muslim University, Aligarh 202002, India.
Department of Chemistry, Faculty of Science, Aligarh Muslim University, Aligarh 202002, India.
Bioorg Chem. 2020 Jun;99:103779. doi: 10.1016/j.bioorg.2020.103779. Epub 2020 Mar 20.
The chemistry of an organic charge transfer complex (CT complex) between pyrazole (donor) and chloranilic acid (acceptor) has been explored in ethanol at room temperature. The synthesized complex has been characterized by various techniques such as FTIR, NMR, Single crystal X-ray diffraction and UV-visible spectroscopy. These techniques indicate that the cation and anion are joined together by the weak hydrogen bonding. This molecular framework is a result of inter N-H⋯O bonding between donor and acceptor moieties. The elemental analysis and FTIR spectrum of semi-crystal complex along with Job's plot indicate the formation of 2: 1 HBCT-complex. The bioorganic chemistry of the present CT complex is established well toward antimicrobial screening and DNA binding capabilities. Antimicrobial activity was screened for gram positive and gram negative bacteria and various fungi. Molecular docking shows that the CT complex binds perfectly with the B-DNA and reveals free energy of binding (FEB) value of -198.4 kcal mol. TD-DFT calculations using basis set B3LYP/6-311G give theoretical confirmation along with HOMO (-3.9421 eV) → LUMO (-2.4903 eV) electronic energy gap (ΔE) to be 1.4521 eV. Theoretical analysis corroborates well the biological properties.
室温下在乙醇中探索了吡唑（供体）和氯苯二酸（受体）之间的有机电荷转移配合物（CT 配合物）的化学性质。该合成配合物已通过各种技术进行了表征，例如 FTIR、NMR、单晶 X 射线衍射和紫外可见光谱。这些技术表明，阳离子和阴离子通过弱氢键结合在一起。这种分子结构是供体和受体部分之间的 N-H⋯O 键相互作用的结果。半晶配合物的元素分析和 FTIR 光谱以及 Job 图表明形成了 2:1HBCT 配合物。目前 CT 配合物的生物有机化学在抗菌筛选和 DNA 结合能力方面得到了很好的建立。对革兰氏阳性和革兰氏阴性细菌以及各种真菌进行了抗菌活性筛选。分子对接表明 CT 配合物与 B-DNA 完美结合，并揭示了结合自由能（FEB）值为-198.4 kcal mol。使用基组 B3LYP/6-311G 的 TD-DFT 计算给出了理论确认，以及 HOMO（-3.9421 eV）→LUMO（-2.4903 eV）电子能隙（ΔE）为 1.4521 eV。理论分析很好地证实了生物特性。
