Khan Ishaat M, Islam Maidul, Shakya Sonam, Alam Nisat, Imtiaz Shah, Islam Md Rabiul
Department of Chemistry, Faculty of Science, Aligarh Muslim University, Aligarh, India.
Department of Bio-Chemistry, School of Chemical and Life Science, Jamia Hamdard, New Delhi, India.
J Biomol Struct Dyn. 2022;40(22):12194-12208. doi: 10.1080/07391102.2021.1969280. Epub 2021 Sep 2.
The proton transfer complex has been synthesized by mixing 1:1 ratio of 8-aminoquinoline (donor) and chloranilic acid (acceptor) in methanol. FTIR, C NMR, H NMR, Powder XRD and UV-visible studies confirmed the formation of the newly synthesized compound. These methods ascertain that cations and anions combine to form weak hydrogen bonds as N-H----O. The physical properties such as energy of interaction (E), resonating energy (R), Ionization potential (I), and oscillator strength (f), transition dipole strength (D) and free energy ( G) were estimated through UV-visible spectroscopy. The thermal stability of this complex and extensive erosion was analyzed by TGA/DTA study. Benesi-Hildebrand equation was used to determine 1:1 stoichiometry of this complex and to calculate the molar extinction coefficient (), the formation constant (K) and other physical parameters. The nature of transfer of charge relations plays a vital role in chemistry and in biological systems. The synthesized proton transfer complex has been screened for antibacterial activities against different bacteria and antifungal activities against different fungi. The proton transfer complex also displays outstanding interaction with the human protein (globulin) protein. The DFT calculations by B3LYP/6-311G** basis set gave theoretical establishment and HOMO (-5.468 eV) to LUMO (-3.328 eV) electronic energy gap ( as 2.140 eV. Theoretical analysis proves the biological characteristics as well. Molecular docking displays that CT complex is fully bound to the protein and determines the free binding energy value of -290.18 kcal/mol (FEB).A new organic charge transfer complex has been prepared, characterized and explored for antibacterial, antifungal and protein binding properties. The experimental results are supported by theoretical analysis.Communicated by Ramaswamy H. Sarma.
通过在甲醇中按1:1的比例混合8-氨基喹啉（供体）和氯冉酸（受体）合成了质子转移配合物。傅里叶变换红外光谱（FTIR）、碳核磁共振（C NMR）、氢核磁共振（H NMR）、粉末X射线衍射（Powder XRD）和紫外可见光谱研究证实了新合成化合物的形成。这些方法确定阳离子和阴离子结合形成如N-H----O的弱氢键。通过紫外可见光谱估计了相互作用能（E）、共振能（R）、电离势（I）、振子强度（f）、跃迁偶极矩强度（D）和自由能（G）等物理性质。通过热重分析（TGA）/差示热分析（DTA）研究分析了该配合物的热稳定性和广泛的侵蚀情况。使用贝内西-希尔德布兰德方程确定该配合物的1:1化学计量比，并计算摩尔消光系数（）、形成常数（K）和其他物理参数。电荷转移关系的性质在化学和生物系统中起着至关重要的作用。已对合成的质子转移配合物进行了针对不同细菌的抗菌活性和针对不同真菌的抗真菌活性筛选。质子转移配合物还与人球蛋白蛋白表现出出色的相互作用。采用B3LYP/6-311G**基组进行的密度泛函理论（DFT）计算给出了理论依据，最高占据分子轨道（HOMO，-5.468 eV）到最低未占据分子轨道（LUMO，-3.328 eV）的电子能隙为2.140 eV。理论分析也证明了其生物学特性。分子对接显示CT配合物与蛋白完全结合，并确定自由结合能值为-290.18 kcal/mol（FEB）。制备了一种新型有机电荷转移配合物，对其进行了表征，并研究了其抗菌、抗真菌和蛋白结合特性。实验结果得到了理论分析的支持。由拉马斯瓦米·H·萨尔马通讯。
