新型嘧啶衍生物的合成及针对 COVID-19 的分子对接研究。

Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21551, Saudi Arabia.

Photochemistry Department (Synthetic Unit), National Research Centre, Dokki, Giza 12622, Egypt.

Molecules. 2023 Jan 11;28(2):739. doi: 10.3390/molecules28020739.

A novel series of pyrido[2,3-]pyrimidines; pyrido[3,2-][1,3,4]triazolo; and tetrazolo[1,5-]pyrimidines were synthesized via different chemical transformations starting from pyrazolo[3,4-]pyridin-6-yl)-,-dimethylcarbamimidic chloride (prepared from the reaction of -aminonitrile and phosogen iminiumchloride). The structures of the newly synthesized compounds were elucidated based on spectroscopic data and elemental analyses. Designated compounds are subjected for molecular docking by using Auto Dock Vina software in order to evaluate the antiviral potency for the synthesized compounds against SARS-CoV-2 (2019-nCoV) main protease M . The antiviral activity against SARS-CoV-2 showed that tested compounds , , and had the most promising antiviral activity with lower IC values compared to Lopinavir, "the commonly used protease inhibitor". Both in silico and in vitro results are in agreement.

新型吡咯并[2,3-]嘧啶、吡咯并[3,2-][1,3,4]三唑和四唑并[1,5-]嘧啶系列化合物是通过不同的化学转化从吡唑并[3,4-]吡啶-6-基)-,-二甲基碳酰胺基氯（由-氨基腈和磷酰亚胺氯反应制备）开始合成的。根据光谱数据和元素分析确定了新合成化合物的结构。通过 Auto Dock Vina 软件对指定化合物进行分子对接，以评估合成化合物对 SARS-CoV-2（2019-nCoV）主要蛋白酶 M 的抗病毒效力。对 SARS-CoV-2 的抗病毒活性表明，与洛匹那韦（常用的蛋白酶抑制剂）相比，测试化合物、和具有最有前途的抗病毒活性，IC 值更低。体内和体外结果一致。