1st International and 10th National Iranian Conference on Bioinformatics
Home Accepted Papers
Evaluation of native plants of Hamedan province through their potential ability to treat colorectal cancer at the molecular level by systems biology, drug design and experimental methods
Paper ID : 1305-ICB10
Authors:
Abbas Alibakhshi *, Ali Shojaeian, Atefeh Asgari
Hamadan University of Medical Sciences
Abstract:
Colorectal cancer is the second deadliest and third most common cancer in the world. The use of computers and bioinformatics methods in laboratory studies has increased and especially in the diagnosis of factors involved in the disease and the identification of molecules with high therapeutic potential have been widely used, which shows the importance of this method. Also, the importance of effective compounds of medicinal plants in human life has found a special place. In this study, the list of compounds from native plants of Hamedan province were obtained from literatures and their information and 3D structures in SDF files were retrieved from ChEBI and PubChem servers. The SDF files were entered into the PharmMapper server, an integrated pharmacophore matching platform for potential target identification. The 20 top potential targets of all compounds were shared and then compared with all factors involved in the colorectal cancer, obtained from NCBI gene database. Afterwards, between the potential targets of plant compounds and factors obtained from colorectal cancer as targets of this cancer, a drug-target (DT) network was constructed using Cytoscope software. Molecular docking was used for the best targets and plant compounds with the highest betweenness centrality and their interaction was investigated by the interaction energy using Autodock vina tools embedded in PyRx software and Discovery Studio software. The three potential compounds were then further analyzed using the GROMACS package and the analysis of RMSD and RMSF as well as interaction energies. the results showed that some compounds from Apiaceae, Hypericaceae and Lamiaceae families exhibited good potential inhibitory effects against several targets such as MAPK14, Insulin receptor and Angiogenin. In the following, we effect of these compounds on some of the targets will be examined in vitro.
Keywords:
Native plants; Colorectal cancer; Drug-target network; Molecular docking
Status : Paper Accepted (Poster Presentation)