Hydroxytyrosol N-alkylcarbamate conjugates as antitrypanosomal and antileishmanial agents.

Novel lipophilic hydroxytyrosol N-alkylcarbamate conjugates were synthesized by coupling several alkyl isocyanates of different chain lengths with the primary hydroxy group of this natural phenol. These N-alkylcarbamate conjugates were tested as antitrypanosomal and antileishmanial agents, and their cytotoxicity was evaluated against the human MRC-5 and THP-1 cell lines. Five of these N-alkylcarbamate derivatives showed submicromolar IC concentrations against Trypanosoma brucei brucei, with values ranging from 0.

Heuristic Evaluations of Back-Support, Shoulder-Support, Handgrip-Strength Support, and Sit-Stand-Support Exoskeletons Using Universal Design Principles.

Occupational ApplicationsOur study evaluated four occupational exoskeletons using universal design principles, and we found that the exoskeleton design needs improvement to achieve equitable use by diverse worker sets (including disabled, older, and women workers). Assembling exoskeletons for use, donning and doffing wearable devices, and disassembling them can all be difficult because of the strength, dexterity, reach, and balance requirements of users. Workers with disabilities are likely to require additional support from another person to assemble or use these devices.

Rapid traversal of vast chemical space using machine learning-guided docking screens.

The accelerating growth of make-on-demand chemical libraries provides unprecedented opportunities to identify starting points for drug discovery with virtual screening. However, these multi-billion-scale libraries are challenging to screen, even for the fastest structure-based docking methods. Here we explore a strategy that combines machine learning and molecular docking to enable rapid virtual screening of databases containing billions of compounds.