DOCKING SCORE OF THE ISOLATED COMPOUND: 19-HYDROXY LOCHNERICINE - WITH DIFFERENT PROTEINS

Main Article Content

A Malar Retna
P Ethalsha
J Lydia

Keywords

Isolated compound, C.roseus, Drug targets, cytochrome P450, ADMET, Docking scores,

Abstract

It evaluates the inhibitory effect of the isolated compound with different drug targets for the anti-cancer activities. The present investigation analyses the docking score of the isolated compound with different proteins. Two types of proteins (Drug targets) were chosen against cancer namely Human Epidermal Growth Factor and Crystal structure of human placental aromatase cytochrome P450.

This result reveals that the compound 19-Hydroxy lochnericine shows hydrogen interactions with the docking energy of – 7.41 and -7.15 –8.83 kcal/mol. This reveals a significant interaction between the target proteins and the selected compound. Hence, the compound may offer therapeutic advantages in the treatment and prevention of diabetes and breast cancer.

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References

1. C. Qin, C. Zhang, F. Zhu, F. Xu, S.Y. Chen, P. Zhang, Y. H. Li, S.Y. Yang, Y. Q. Wei, L. Tao, Y. Z. Chen, Therapeutic target database update 2014: a resource for targeted therapeutics. Nucleic Acids Res. 42(Database issue): D1118-23, 2014. PubMed.

2. F. Zhu, Z. Shi, C. Qin, L.Tao, X. Liu, F. Xu, L. Zhang, Y. Song, X. H. Liu, J.X. Zhang, B.C. Han, P. Zhang, Y. Z. Chen, Therapeutic target database update 2012: a resource for facilitating target-oriented drug discovery. Nucleic Acids Res. 40(D1): D1128-1136, 2012. PubMed.

3. F. Zhu, B.C. Han, Pankaj Kumar, X. H. Liu, X. H. Ma, X. N. Wei, L.Huang, Y. F. Guo, L.Y. Han, C.J. Zheng, Chen YZ. Update of TTD: Therapeutic Target Database. Nucleic Acids Res. 38(suppl 1):D787-91, 2010.PubMed

4. X. Chen, Z. L. Ji, Y. Z. Chen. TTD: Therapeutic Target Database. Nucleic Acids Res. 30(1), 2002, 412-415,.PubMed http://bidd.nus.edu.sg/group/TTD/ZFTTDWholeSearch.asp?SetQuery=Y

5. H.S. Lu, J.J. Chai, M. Li, B.R. Huang, C.H. He, R.C. Bi, Crystal structure of human epidermal growth factor and its dimerization. Journal: J.Biol.Chem. 276, 2001, 34913-34917 , PubMed: 11438527

6. D. Ghosh, J. Griswold, M. Erman, W. Pangborn, Structural basis for androgen specificity and oestrogen synthesis in human aromatase Journal: Nature 457, 2009, 219-223. PubMed:19129847 iLOGP: a simple, robust, and efficient description of n-octanol/water partitioncoefficient for drug design using the GB/SA approach. J. Chem. Inf. Model. 54(12), 2014, 3284-3301.