Discipline: Chemistry and Chemical Sciences
Subcategory: Chemistry (not Biochemistry)
Jasmine T. Collins - Jackson State University
Co-Author(s): Anthony Amaechi, Huaisheng Zhang, Rogers Nyamwihura, and Ifedayo Victor Ogungbe, Department of Chemistry and Biochemistry, Jackson State University, Jackson MS
A molecular similarity search was used to identify structural analogues of the cysteine protease inhibitor K11777. The analogues were used for in silico based screening, and the top-ranked compounds were tested for inhibitory activity against the papain-like cysteine protease rhodesain, a drug target in Trypanosoma brucei. A non-covalent inhibitor was identified out of the structural analogues and it also displayed antitrypanosomal activity. This non-covalent inhibitor can serve as a template for the design and development of non-covalent rhodesain inhibitors, and for the design of new antitrypanosomal agents.
Funder Acknowledgement(s): This work was carried out in part by resources made available by the US National Institutes of Health (SC2GM109782 and G12MD007581).
Faculty Advisor: Ifedayo Victor Ogungbe, firstname.lastname@example.org
Role: Molecular Docking and Dynamics as well as Bioassays (Cathepsin-L and Cytotoxicity) were conducted by me with the assistance of my research advisor; (T. brucei) was conducted through collaboration with New York University, School of Medicine, Department of Microbiology.