Abstract
Lipoprotein signal peptidase II (LspA), a promising therapeutic target for bacterial infections, is essential for the growth of Escherichia coli (E. coli). In this study, 52 globomycin analogs were subjected to three-dimensional quantitative conformational relationships (3D-QSAR) research using comparative molecular field analysis (CoMFA) and the comparative molecular similarity index analysis (CoMSIA) methods. Meanwhile, molecular mechanisms and biological activities were investigated combined with molecular docking and molecular dynamics (MD) simulation. Guided by the contour maps from 3D-QSAR models, we designed 10 novel analogs with potential antimicrobial activity against E. coli. This research could provide theoretical clues for drug design with high activity against E. coli, which was bound to the molecular target LspA.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.