TY - JOUR AU - FRIMAYANTI, Neni AU - IKHTIARUDIN, Ihsan AU - DONA, Rahma AU - AGUSTINI, Tiara Tri AU - MURDIYA, Fri AU - ZAMRI, Adel PY - 2018/12/22 Y2 - 2024/03/29 TI - A Computational Approach to Drug Discovery: Search for Chalcone Analogues as the Potential Candidates for Anti Colorectal Cancer (HT29) JF - Walailak Journal of Science and Technology (WJST) JA - Walailak J Sci & Tech VL - 17 IS - 2 SE - Research Article DO - 10.48048/wjst.2020.5910 UR - https://wjst.wu.ac.th/index.php/wjst/article/view/5910 SP - 64-74 AB - <p>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 <em>r<sup>2</sup></em> and <em>r<sup>2</sup>(CV)</em> 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 <strong>2, </strong>cpd <strong>4, </strong>cpd <strong>21, </strong>cpd <strong>23</strong>, cpd <strong>27</strong>, cpd <strong>32</strong>, cpd <strong>38</strong>, and cpd <strong>39 </strong>show better activity (active) against colorectal cancer cells.</p> ER -