Open AccessA Computational Approach to Drug Discovery: Search for Chalcone Analogues as the Potential Candidates for Anti Colorectal Cancer (HT29)
Author(s) -
Neni Frimayanti,
Ihsan Ikhtiarudin,
Rahma Dona,
Tiara Tri Agustini,
Fri Murdiya,
Adel Zamri
Publication year - 2018
Publication title -
walailak journal of science and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.146
H-Index - 15
eISSN - 2228-835X
pISSN - 1686-3933
DOI - 10.48048/wjst.2020.5910
Subject(s) - quantitative structure–activity relationship , chalcone , colorectal cancer , protein data bank (rcsb pdb) , chemistry , stereochemistry , computational biology , drug , docking (animal) , combinatorial chemistry , cancer , pharmacology , biology , medicine , nursing
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.