Biomedical subjects

Franziska Schulz

Publications and source records attributed to Franziska Schulz.

3 recordsLinked to original sources

PubMed2006

Aziridide-based inhibitors of cathepsin L: synthesis, inhibition activity, and docking studies.

A comprehensive screening of N-acylated aziridine (aziridide) based cysteine protease inhibitors containing either Boc-Leu-Caa (Caa=cyclic amino acid), Boc-Gly-Caa, or Boc-Phe-Ala attached to the aziridine nitrogen atom revealed Boc-(S)-Leu-(S)-Azy-(S,S)-Azi(OBn)(2) (18 a) as a highly potent cathepsin L (CL) inhibitor (K(i)=13 nM) (Azy=aziridine-2-carboxylate, Azi=aziridine-2,3-dicarboxylate). Docking studies, which also accounted for the unusual bonding situations (the flexibility and hybridization of the aziridides) predict that the inhibitor adopts a Y shape and spans across the entire active site cleft, binding into both the nonprimed and primed sites of CL.

Animals↗

PubMed2005

Screening of electrophilic compounds yields an aziridinyl peptide as new active-site directed SARS-CoV main protease inhibitor.

The coronavirus main protease, M(pro), is considered a major target for drugs suitable to combat coronavirus infections including the severe acute respiratory syndrome (SARS). In this study, comprehensive HPLC- and FRET-substrate-based screenings of various electrophilic compounds were performed to identify potential M(pro) inhibitors. The data revealed that the coronaviral main protease is inhibited by aziridine- and oxirane-2-carboxylates. Among the trans-configured aziridine-2,3-dicarboxylates the Gly-Gly-containing peptide 2c was found to be the most potent inhibitor.

Aziridines↗

PubMed2002

Dodecahedral clathrate structures and magic numbers in alkali cation microhydration clusters.

Using global geometry optimization based on our specialized version of Genetic Algorithms, we have examined the global and most important local minimum energy structures of water microsolvation clusters of potassium and cesium cations within the common TIP4P/OPLS model. Together with our earlier results on the corresponding sodium case, this work constitutes a first step towards a theoretical elucidation of "magic numbers" of solvating molecules and proposed special structures occurring in these systems. In particular, the actual role of dodecahedral cage structures is examined. Within the present model, they do not occur in sodium microsolvation, in agreement with the absence of the magic number 20 for this system. For potassium and cesium microsolvation, dodecahedral cages do occur but their actual structures are far from ideal and their importance appears to be overrated. We offer simple explanations for structural features and trends, and for magic numbers smaller than 20.

Journal Article↗