Structural Insight into the Binding Mode of FXR and GPBAR1 Modulators

2019 ◽  
pp. 111-136 ◽  
Author(s):  
Francesco Saverio Di Leva ◽  
Daniele Di Marino ◽  
Vittorio Limongelli
Keyword(s):  
Binding Mode ◽  
Structural Insight ◽  
Insight Into

scholarly journals Structural insight into the binding mode between the targeting domain of ALE-1 (92AA) and pentaglycine of peptidoglycan

2009 ◽  
Vol 22 (7) ◽  
pp. 385-391 ◽  
Author(s):  
Hideki Hirakawa ◽  
Hidenori Akita ◽  
Tamaki Fujiwara ◽  
Motoyuki Sugai ◽  
Satoru Kuhara
Keyword(s):  
Binding Mode ◽  
Structural Insight ◽  
Insight Into

scholarly journals A structural insight into the P1 S1 binding mode of diaminoethylphosphonic and phosphinic acids, selective inhibitors of alanine aminopeptidases

2016 ◽  
Vol 117 ◽  
pp. 187-196 ◽  
Author(s):  
Ewelina Węglarz-Tomczak ◽  
Łukasz Berlicki ◽  
Małgorzata Pawełczak ◽  
Bogusław Nocek ◽  
Andrzej Joachimiak ◽  
...  
Keyword(s):  
Binding Mode ◽  
Selective Inhibitors ◽  
Phosphinic Acids ◽  
Structural Insight ◽  
Insight Into

Structural Insight into Binding Mode of 9-Hydroxy Aristolochic Acid, Diclofenac and Indomethacin to PLA2

2016 ◽  
Vol 10 (2) ◽  
pp. 400-410 ◽  
Author(s):  
Mohsen Ebrahimi ◽  
Omidreza Firuzi ◽  
Ramin Miri ◽  
Nima Razzaghi-Asl ◽  
Ahmad Ebadi
Keyword(s):  
Aristolochic Acid ◽  
Binding Mode ◽  
Structural Insight ◽  
Insight Into

scholarly journals Structural Insight into the Interactions between Structurally Similar Inhibitors and SIRT6

2020 ◽  
Vol 21 (7) ◽  
pp. 2601 ◽  
Author(s):  
Shuang Zhao ◽  
Yan-Yan Zhu ◽  
Xiao-Yu Wang ◽  
Yong-Sheng Liu ◽  
Yun-Xiang Sun ◽  
...  
Keyword(s):  
Small Molecules ◽  
Rectal Adenocarcinoma ◽  
Md Simulations ◽  
Binding Mode ◽  
Atomic Level ◽  
Stacking Interactions ◽  
Colon Cancers ◽  
Structural Insight ◽  
Potential Inhibitors ◽  
Insight Into

Sirtuin 6 (SIRT6) is an NAD+-dependent deacetylase with a significant role in 20% of all cancers, such as colon cancers and rectal adenocarcinoma. However, there is currently no effective drug for cancers related to SIRT6. To explore potential inhibitors of SIRT6, it is essential to reveal details of the interaction mechanisms between inhibitors and SIRT6 at the atomic level. The nature of small molecules from herbs have many advantages as inhibitors. Based on the conformational characteristics of the inhibitor Compound 9 (Asinex ID: BAS13555470), we explored the natural molecule Scutellarin, one compound of Huang Qin, which is an effective herb for curing cancer that has been described in the Traditional Chinese Medicine (TCMS) library. We investigated the interactions between SIRT6 and the inhibitors using molecular dynamics (MD) simulations. We illustrated that the structurally similar inhibitors have a similar binding mode to SIRT6 with residues—Leu9, Phe64, Val115, His133 and Trp188. Hydrophobic and π-stacking interactions play important roles in the interactions between SIRT6 and inhibitors. In summary, our results reveal the interactive mechanism of SIRT6 and the inhibitors and we also provide Scutellarin as a new potential inhibitor of SIRT6. Our study provides a new potential way to explore potential inhibitors from TCMS.

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