Molecular design, molecular docking and ADMET study of cyclic sulfonamide derivatives as SARS-CoV-2 inhibitors

ABSTRACT: Severe acute respiratory syndrome coronavirus type 2 (SARS-CoV-2) continues to spread globally with more than 172 million confirmed cases and 3.57 million deaths. Cyclic sulfonamide derivative is identified as a successful compound and showed anti-SARS-CoV-2 activity. In this study, the structure and activity relationships of 35 cyclic sulfonamide compound inhibitors are investigated by using three-dimensional quantitative structure-activity relationship (3D-QSAR) and holographic quantitative structure-activity relationship (HQSAR). Two models with good statistical parameters and reliable predictive ability are obtained from the same training set, including Topomer CoMFA ( Graphical abstract Image, graphical abstract

SUBMITTER: TONG J 

PROVIDER: S-EPMC8479971 | biostudies-literature |

REPOSITORIES: biostudies-literature