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

Colorectal cancer is the second deadliest and third most common cancer in the world. The use of computersand bioinformatics methods in laboratory studies has increased and especially in the diagnosis of factorsinvolved in the disease and the identification of molecules with high therapeutic potential have been widelyused, which shows the importance of this method. Also, the importance of effective compounds of medicinalplants in human life has found a special place. In this study, the list of compounds from native plants ofHamedan province were obtained from literatures and their information and ۳D structures in SDF files wereretrieved from ChEBI and PubChem servers. The SDF files were entered into the PharmMapper server, anintegrated pharmacophore matching platform for potential target identification. The ۲۰ top potential targetsof all compounds were shared and then compared with all factors involved in the colorectal cancer, obtainedfrom NCBI gene database. Afterwards, between the potential targets of plant compounds and factors obtainedfrom colorectal cancer as targets of this cancer, a drug-target (DT) network was constructed using Cytoscopesoftware. Molecular docking was used for the best targets and plant compounds with the highest betweennesscentrality and their interaction was investigated by the interaction energy using Autodock vina toolsembedded in PyRx software and Discovery Studio software. The three potential compounds were then furtheranalyzed 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 exhibitedgood potential inhibitory effects against several targets such as MAPK۱۴, 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