aspergiolide a
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2021 ◽  
Vol 8 (9) ◽  
pp. 210974
Author(s):  
Son Tung Ngo ◽  
Khanh B. Vu ◽  
Minh Quan Pham ◽  
Nguyen Minh Tam ◽  
Phuong-Thao Tran

The winged-helix domain of the methyl methanesulfonate and ultraviolet-sensitive 81 ( w MUS81) is a potential cancer drug target. In this context, marine fungi compounds were indicated to be able to prevent w MUS81 structure via atomistic simulations. Eight compounds such as D197 ( Tryptoquivaline U ), D220 ( Epiremisporine B ), D67 ( Aspergiolide A ), D153 ( Preussomerin G ), D547 ( 12,13-dihydroxyfumitremorgin C ), D152 ( Preussomerin K ), D20 ( Marinopyrrole B ) and D559 ( Fumuquinazoline K ) were indicated that they are able to prevent the conformation of w MUS81 via forming a strong binding affinity to the enzyme via perturbation approach. The electrostatic interaction is the dominant factor in the binding process of ligands to w MUS81. The residues Trp55, Arg59, Leu62, His63 and Arg69 were found to frequently form non-bonded contacts and hydrogen bonds to inhibitors. Moreover, the influence of the ligand D197 , which formed the lowest binding free energy to w MUS81, on the structural change of enzyme was investigated using replica exchange molecular dynamics simulations. The obtained results indicated that D197 , which forms a strong binding affinity, can modify the structure of w MUS81. Overall, the marine compounds probably inhibit w MUS81 due to forming a strong binding affinity to the enzyme as well as altering the enzymic conformation.


2014 ◽  
Vol 13 (1) ◽  
pp. 73 ◽  
Author(s):  
Menghao Cai ◽  
Ying Zhang ◽  
Wei Hu ◽  
Wei Shen ◽  
Zhenzhong Yu ◽  
...  

2010 ◽  
Vol 101 (10) ◽  
pp. 3609-3616 ◽  
Author(s):  
Xueqian Sun ◽  
Xiangshan Zhou ◽  
Menghao Cai ◽  
Jiushun Zhou ◽  
Yuanxing Zhang

ChemInform ◽  
2009 ◽  
Vol 40 (22) ◽  
Author(s):  
Kejing Tao ◽  
Lin Du ◽  
Xueqian Sun ◽  
Menghao Cai ◽  
Tianjiao Zhu ◽  
...  

2009 ◽  
Vol 50 (9) ◽  
pp. 1082-1085 ◽  
Author(s):  
Kejing Tao ◽  
Lin Du ◽  
Xueqian Sun ◽  
Menghao Cai ◽  
Tianjiao Zhu ◽  
...  

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