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Synthesis, characterization, antimicrobial and DNA binding properties of an organic charge transfer complex obtained from pyrazole and chloranilic acid.
Bioorganic Chemistry ( IF 4.5 ) Pub Date : 2020-03-20 , DOI: 10.1016/j.bioorg.2020.103779 Ishaat M Khan 1 , Maidul Islam 1 , Sonam Shakya 1 , Kehkashan Alam 1 , Nisat Alam 2 , M Shahid 1
Bioorganic Chemistry ( IF 4.5 ) Pub Date : 2020-03-20 , DOI: 10.1016/j.bioorg.2020.103779 Ishaat M Khan 1 , Maidul Islam 1 , Sonam Shakya 1 , Kehkashan Alam 1 , Nisat Alam 2 , M Shahid 1
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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-1. 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.
中文翻译：
从吡唑和氯苯胺酸获得的有机电荷转移复合物的合成，表征，抗菌和DNA结合特性。
吡唑（供体）和氯苯甲酸（受体）之间的有机电荷转移络合物（CT络合物）的化学性质已在室温下的乙醇中进行了研究。合成的配合物已通过多种技术进行了表征，例如FTIR，NMR，单晶X射线衍射和UV-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。该分子框架是供体和受体部分之间相互N + -H = O-键的结果。半结晶配合物的元素分析和FTIR光谱以及Job's图表明形成了2：1 HBCT配合物。本发明的CT复合物的生物有机化学已建立在抗微生物筛选和DNA结合能力上。筛选革兰氏阳性和革兰氏阴性细菌以及各种真菌的抗菌活性。分子对接表明，CT复合物与B-DNA完美结合，并显示出-198.4 kcal mol-1的结合自由能（FEB）值。使用基组B3LYP / 6-311G **进行的TD-DFT计算与HOMO（-3.9421 eV）→LUMO（-2.4903 eV）电子能隙（ΔE）一起为1.4521 eV给出了理论上的证实。理论分析很好地证实了生物学特性。
更新日期：2020-04-20
中文翻译：
从吡唑和氯苯胺酸获得的有机电荷转移复合物的合成，表征，抗菌和DNA结合特性。
吡唑（供体）和氯苯甲酸（受体）之间的有机电荷转移络合物（CT络合物）的化学性质已在室温下的乙醇中进行了研究。合成的配合物已通过多种技术进行了表征，例如FTIR，NMR，单晶X射线衍射和UV-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。该分子框架是供体和受体部分之间相互N + -H = O-键的结果。半结晶配合物的元素分析和FTIR光谱以及Job's图表明形成了2：1 HBCT配合物。本发明的CT复合物的生物有机化学已建立在抗微生物筛选和DNA结合能力上。筛选革兰氏阳性和革兰氏阴性细菌以及各种真菌的抗菌活性。分子对接表明，CT复合物与B-DNA完美结合，并显示出-198.4 kcal mol-1的结合自由能（FEB）值。使用基组B3LYP / 6-311G **进行的TD-DFT计算与HOMO（-3.9421 eV）→LUMO（-2.4903 eV）电子能隙（ΔE）一起为1.4521 eV给出了理论上的证实。理论分析很好地证实了生物学特性。
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