The effects of various alcohols on the secondary structural integrity of melittin, TH-10Aox, and Tc1 by molecular dynamics simulations

2006 ◽  
Vol 420 (1-3) ◽  
pp. 235-240 ◽  
Author(s):  
Jian-Hua Zhao ◽  
Hsuan-Liang Liu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Structural Integrity ◽  
Dynamics Simulations

Phytochemical compounds of Morus alba as anti-aging agent towards in silico binding to matrix metalloproteinase proteins

MedPharmRes ◽  
2021 ◽  
Vol 5 (3) ◽  
pp. 1-10
Author(s):  
Phuong Thuy Viet Nguyen ◽  
Thi Khanh Ta ◽  
Giang Le Tra Nguyen
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Molecular Dynamics Simulations ◽  
In Silico ◽  
Structural Integrity ◽  
Skin Aging ◽  
Morus Alba ◽  
Natural Phenomenon ◽  
Phytochemical Compounds ◽  
Dynamics Simulations

Skin aging is a natural phenomenon which is related to progressive loss of skin structural integrity and physiological function and affects aesthetics which has been of highly interest. Inhibition of matrix metalloproteinases (MMPs) such as MMP-1, MMP-3, MMP-9 is one of the potential approaches for anti-aging treatment as these targets are involved in molecular pathology to skin aging process from sunlight. The aim of the study was to investigate the binding affinity of 9 phytochemical compounds extracted from Morus alba Moraceae into the MMP enzymes leading to potential anti-aging activity by using in silico approaches including molecular docking and molecular dynamics simulations. All the compounds showed binding abilities into the targets. In particular, mulberrofuran H obtained the best docking results on the three MMPs. Molecular dynamics simulations of the complex of mulberrofuran H and MMP-9 showed that this complex was stable. Combination of molecular docking and molecular dynamics simulations results, there was an important hydrophobic interaction between mulberrofuran H and His401 at the active site of the MMP-9, which determined the MMP-9 inhibitory potential of mulberrofuran H. The ligand mulberrofuran H was also stabilized into the MMP-9 protein by hydrogen bonds with Pro421 with the high occupancy of 77.67%. These results demonstrated the good binding of mulberrofuran H on the protein MMP-9 which highlighted its anti-aging potency.

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