A Computational Approach to Drug Discovery: Search for Chalcone Analogues as the Potential Candidates for Anti Colorectal Cancer (HT29)

Authors

  • Neni FRIMAYANTI Sekolah Tinggi Ilmu Farmasi Riau, Jalan Kamboja, Pekanbaru, Indonesia
  • Ihsan IKHTIARUDIN Sekolah Tinggi Ilmu Farmasi Riau, Jalan Kamboja, Pekanbaru, Indonesia
  • Rahma DONA Sekolah Tinggi Ilmu Farmasi Riau, Jalan Kamboja, Pekanbaru, Indonesia
  • Tiara Tri AGUSTINI Sekolah Tinggi Ilmu Farmasi Riau, Jalan Kamboja, Pekanbaru, Indonesia
  • Fri MURDIYA Department of Electrical Engineering, Faculty of Engineering Science, Universitas Riau, Kampus Bina Widya, Indonesia
  • Adel ZAMRI Department of Chemistry, Faculty of Mathematic and Natural Science, Universitas Riau, Kampus Bina Widya, Indonesia

Keywords:

2D QSAR, 3D QSAR, docking, molecular dynamic, pharmacophore, HT29

Abstract

A series of 46 chalcone derivative compounds with their inhibitory activity against colorectal cancer were used as data set for developing the quantitative structure activity relationship (QSAR). 2D QSAR and 3D QSAR models have been developed with high predictive ability with r2 and r2(CV) of 0.81 and 0.78, respectively. Results from the 2D and 3D quantitative structure activity relationship models indicate that electrostatic parameter enhanced bioactivity of the chalcone derivatives. Further, docking and molecular dynamic simulation was performed using 2wft PDB ID as the molecular target of colon cancer. Based on the docking, molecular dynamic, and biological assay, it is confirmed that compound 2, cpd 4, cpd 21, cpd 23, cpd 27, cpd 32, cpd 38, and cpd 39 show better activity (active) against colorectal cancer cells.

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Published

2018-12-22

How to Cite

FRIMAYANTI, N. ., IKHTIARUDIN, I. ., DONA, R. ., AGUSTINI, T. T. ., MURDIYA, F. ., & ZAMRI, A. . (2018). A Computational Approach to Drug Discovery: Search for Chalcone Analogues as the Potential Candidates for Anti Colorectal Cancer (HT29). Walailak Journal of Science and Technology (WJST), 17(2), 64-74. Retrieved from http://wjst.wu.ac.th/index.php/wjst/article/view/5910