新型冠状病毒相关靶点小分子抑制剂虚拟筛选OACSTPCD

In order to identify drug candidates for the treatment of SARS-CoV-2 infection,a virtual screening of drugs against SARS-CoV-2 was conducted.Using Spike protein(S protein)and 3CL protease(Main protease)as targets and 2 726 small molecular drugs approved by the US Food and Drug Administration(FDA)as candidates for molecular docking,we screened three small molecule drugs(Abarelix,Cetrorelix and Tannic acid)with strong binding effect with S protein and one small molecule drug(Goserelin)with strong binding effect with 3CL protease,all of which have the ability to inhibit SARS-CoV-2 replication process theoretically.Drug candidates targeting 3CL protease were compared with Paxlovid developed by Pfizer Inc and each drug had similar binding sites and interactions near the 130th-200th residues of 3CL protease.In addition,the physical and chemical properties of drug candidates and their interactions with genes were analyzed.This research may provide a reference for the development of drugs for treatment of SARS-CoV-2 infection.