Computational and Experimental Assessments of Magnolol as a Neuroprotective Agent and Utilization of UiO-66(Zr) as Its Drug Delivery System
Joshua Santos, Mark Tristan J. Quimque, Rhenz Alfred D. Liman, Jay Carl M. Agbay, Allan Patrick G. Macabeo, Mary Jho-Anne T. Corpuz, Yun‐Ming Wang, Tsai‐Te Lu, Chia‐Her Lin, Oliver B. Villaflores
Abstract
binding studies were explored against β-secretase along with 11 enzymes known to affect Alzheimer's disease (AD). Favorable binding energies against CDK2, CKD5, MARK, and phosphodiesterase 3B (PDE3B) and dynamically stable complexes were noted through molecular docking and molecular dynamic simulation experiments, respectively. The magnolol-loaded DDS UiO-66(Zr) also showed enhanced neuroprotective activity against two pathological indices, namely, neutrophil infiltration and apoptotic neurons, in addition to damage reversal compared to magnolol. Thus, MOFs are promising drug delivery platforms for poorly bioavailable drugs.