Rituraj Purohit

Multiscale Computational Insights into Bergenin Encapsulation by Modified γ-Cyclodextrins: Conformational and Energetic Investigations via QM/MM and Molecular Dynamics

Despite bergenin (BER) having significant therapeutic benefits, its medicinal potential is hindered by its low natural abundance and poor aqueous solubility. Through host-guest complexation with cyclodextrins (CDs), this work offers an economical molecular approach to increase th...