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Updated: May 12, 2026

Protein Target Prediction and Validation of Small Molecule Compound
Published on: February 23, 2024
Can molecular cages be effective at small molecule activation? A computational investigation
Nishamol Kuriakose1, Kumar Vanka
1National Chemical Laboratory (NCL), Dr. Homi Bhabha Road, Pashan, Pune-411008, Maharashtra, India.
Abstract:
Several approaches have been investigated in recent years in the area of small molecule activation. The current work introduces a new concept in this field: that of molecular cages, containing only main group elements, serving to activate small molecules. Full quantum mechanical calculations employing DFT/SCS-MP2 methods indicate that recently synthesized Ga-N cage compounds would be excellent candidates for mediating in important reactions such as the catalysis of ammonia borane dehydrogenation. The current work therefore opens up exciting new possibilities in small molecule activation research.
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