Evaluation of β and γ-Cyclodextrins as a promising Bisoprolol drug carrier: docking, molecular dynamics and MM-PBSA free energy calculations

Author:

Boorboor Mohammad Reza1,Fazli Mostafa1,Mahdavifar Zabiollah2,Bagheri Ahmad1

Affiliation:

1. Semnan University

2. Shahid Chamran University of Ahvaz

Abstract

Abstract In this research work, the binding mechanism of Bisoprolol (BIS) drug into the beta-cyclodextrin (β-CD) and gamma-cyclodextrin (γ-CD) nanopores were investigated using docking, molecular dynamics (MD) simulations, and MM-PBSA free energy calculations. Also, we assessed the energetic aspects within the BIS-CDs complex under different thermal conditions in four stages from 298 to 334 K, which includes mammalian body temperature in order to approximate physiological conditions. The computational results reveal that the encapsulation of the BIS into the cavities of CDs is reinforced by hydrogen bonds (HBs) and van der Waals (vdW) interactions in the aqueous phase. Next, we analyzed the degree of complexation between BIS and CDs at four different temperatures. The findings revealed that the degree of complexation is decreased as the temperature is increased. The β-CD complex exhibits greater stability compared to the other complex in the aqueous medium. The MM-PBSA free energy approach also confirms more binding affinity of BIS drug into the β-CD cavity.

Publisher

Research Square Platform LLC

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