x
Three dimensional (3D) atomic coordinates were prepared from the X-ray crystal structure of mTOR in complex with the potent inhibitor, Torin2 (PDB code: 4JSX) as the receptor for docking simulations with resveratrol. Gasteiger-Marsilli atomic charges were assigned for all protein and ligand atoms to calculate the electrostatic interaction in the mTOR-resveratrol complex.
Docking simulations were then conducted with the AutoDock program to obtain the binding mode of resveratrol with respect to mTOR. Of the 20 conformations of resveratrol generated in docking simulations, those clustered together have similar binding modes differing by less than 1.5 Å in positional root-mean-square deviation. The most stable binding configuration in the top-ranked cluster was selected for further analysis.
Microsoft Excel was used for statistical analysis. Data are presented as means ± SEM. Comparisons between two groups were made by unpaired two-tailed Student’s t-tests. p values < 0.05 were considered statistically significant.
Article Produced By
Department of Life Sciences, Pohang University of Science and Technology, Pohang 790-784, Republic of Korea
School of Interdisciplinary Bioscience and Bioengineering, Pohang University of Science and Technology, Pohang 790-784, Republic of Korea
School of Life Sciences, Ulsan National Institute of Science and Technology, Ulsan 689-798, Republic of Korea
Department of Bioscience and Biotechnology, Sejong University, 98 Kunja-Dong, Kwangjin-Ku, Seoul 143-747, Republic of Korea
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4763238/
(All these Articles can be read from this URL:
https://markethive.com/group/ama/blog/the-role-of-resveratrol-in-achieving-optimal-health-p5 )
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