Moracin M from Morus alba L. is a natural phosphodiesterase-4 inhibitor.
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Chen SK, Zhao P, Shao YX, Li Z, Zhang C, Liu P, He X, Luo HB, Hu X
Moracin M from Morus alba L. is a natural phosphodiesterase-4 inhibitor.
Bioorg Med Chem Lett. 2012 May 1;22(9):3261-4. doi: 10.1016/j.bmcl.2012.03.026. Epub 2012 Mar 21.
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- 22483586 [ View in PubMed]
- Abstract
Phosphodiesterase-4 (PDE4) has been identified to be a promising target for treatment of asthma. Moracin M extracted from Chinese herbal drug 'Sang-Bai-Pi' (Morus alba L.) was studied for the inhibitory affinity towards PDE4. It inhibited PDE4D2, PDE4B2, PDE5A1, and PDE9A2 with the IC(50) values of 2.9, 4.5, >40, and >100 muM, respectively. Our molecular docking and 8ns molecular dynamics (MD) simulations demonstrated that moracin M forms three hydrogen bonds with Gln369, Asn321, and Asp318 in the active site and stacks against Phe372. In addition, comparative kinetics analysis of its analog moracin C was carried out to qualitatively validate their inhibitory potency as predicted by the binding free energy calculations after MD simulations.