Bhardwaj Nivedita, Choudhary Diksha, Pathania Akashdeep, Baranwal Somesh, Kumar Pradeep
Department of Pharmaceutical Sciences and Natural Products, Central University of Punjab, Bathinda India.
Department of Pharmaceutical Engineering and Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi India.
Turk J Chem. 2020 Dec 16;44(6):1623-1641. doi: 10.3906/kim-2004-14. eCollection 2020.
Quinoline moiety is an important scaffold in the field of drug discovery and drug development, with a wide range of pharmacological activities. Quinoline derivatives are potent inhibitors for reverse transcriptase, which is responsible for the conversion of single-stranded viral RNA into double-stranded viral DNA.In the present study, we have designed and synthesized 2 series, namely pyrazoline and pyrimidine containing quinoline derivatives as non nucleoside reverse transcriptase inhibitors (NNRTIs). Eleven compounds were synthesized and characterized by 1H and 13C NMR and mass spectrophotometry. The synthesized compounds were also docked on an HIV reverse transcriptase binding site (PDB: 4I2P); most of these compounds showed good binding interactions with the active domain of the receptor. Most of the compounds displayed a docking score higher than those of standard drugs. Among the synthesized quinoline derivatives, compound exhibited the highest docking score (-10.675).
喹啉部分是药物发现和药物开发领域的重要骨架，具有广泛的药理活性。喹啉衍生物是逆转录酶的有效抑制剂，逆转录酶负责将单链病毒RNA转化为双链病毒DNA。在本研究中，我们设计并合成了2个系列，即含吡唑啉和嘧啶的喹啉衍生物作为非核苷逆转录酶抑制剂（NNRTIs）。合成了11种化合物，并通过1H和13C NMR以及质谱进行了表征。合成的化合物还对接在HIV逆转录酶结合位点（PDB：4I2P）上；这些化合物中的大多数与受体的活性结构域表现出良好的结合相互作用。大多数化合物的对接分数高于标准药物。在合成的喹啉衍生物中，化合物表现出最高的对接分数（-10.675）。
