Chhetri Abhijit, Chettri Sailesh, Rai Pranesh, Sinha Biswajit, Brahman Dhiraj
Department of Microbiology, St. Joseph's College, Darjeeling, 734104, India.
Department of Chemistry, St. Joseph's College, Darjeeling, 734104, India.
J Mol Struct. 2021 Jan 15;1224:129178. doi: 10.1016/j.molstruc.2020.129178. Epub 2020 Aug 31.
Four novel ionic liquid tagged azo-azomethine derivatives (L1-L4) have been prepared by the condensation reaction of azo-coupled ortho-vaniline precursor with amino functionalised imidazole derivative and the synthesized derivatives (L1-L4) have been characterized by different analytical and spectroscopic techniques. Molecular docking studies were carried out to ascertain the inhibitory action of studied ligands (L1-L4) against the Main Protease (6LU7) of novel coronavisrus (COVID-19). The result of the docking of L1-L4 showed a significant inhibitory action against the Main protease (M) of SARS-CoV-2 and the binding energy (ΔG) values of the ligands (L1-L4) against the protein 6LU7 have found to be -7.7 Kcal/mole (L1), -7.0 Kcal/mole (L2), -7.9 Kcal/mole (L3), and -7.9 Kcal/mole (L4).The efficiency of the ligands has been compared with the FDA approved and clinically trial drugs such as remdesivir, Chloroquin and Hydroxychloroquin and native ligand N3 of main protease 6LU7 to ascertain the inhibitory potential of the studied ligands (L1-L4) against the protein 6LU7. Pharmacokinetic properties (ADME) of the ligands (L1-L4) have also been studied.
通过偶氮偶联的邻香草醛前体与氨基官能化咪唑衍生物的缩合反应制备了四种新型离子液体标记的偶氮 - 偶氮甲碱衍生物（L1 - L4），并通过不同的分析和光谱技术对合成的衍生物（L1 - L4）进行了表征。进行了分子对接研究，以确定所研究的配体（L1 - L4）对新型冠状病毒（COVID - 19）的主要蛋白酶（6LU7）的抑制作用。L1 - L4的对接结果显示对严重急性呼吸综合征冠状病毒2（SARS-CoV-2）的主要蛋白酶（M）具有显著的抑制作用，并且发现配体（L1 - L4）与蛋白质6LU7的结合能（ΔG）值分别为-7.7千卡/摩尔（L1）、-7.0千卡/摩尔（L2）、-7.9千卡/摩尔（L3）和-7.9千卡/摩尔（L4）。已将配体的效率与美国食品药品监督管理局（FDA）批准的和正在进行临床试验的药物（如瑞德西韦、氯喹和羟氯喹）以及主要蛋白酶6LU7的天然配体N3进行了比较，以确定所研究的配体（L1 - L4）对蛋白质6LU7的抑制潜力。还研究了配体（L1 - L4）的药代动力学性质（ADME）。
