Paving the way to conformationally unravel complex glycopeptide antibiotics by means of Raman optical activity.

ABSTRACT: It is crucial for fundamental physical chemistry techniques to find their application in tackling real-world challenges. Hitherto, Raman optical activity (ROA) spectroscopy is one of the examples where a promising future within the pharmaceutical sector is foreseen, but has not yet been established. Namely, the technique is believed to be able to contribute in investigating the conformational behaviour of drug candidates. We, herein, strive towards the alignment of the ROA analysis outcome and the pharmaceutical expectations by proposing a fresh strategy that ensures a more complete, reliable, and transferable ROA study. The strategy consists of the treatment of the conformational space by means of a principal component analysis (PCA) and a clustering algorithm, succeeded by a thorough ROA

SUBMITTER: Aerts R 

PROVIDER: S-EPMC8867523 | biostudies-literature | 2021 Apr

REPOSITORIES: biostudies-literature