Screening of sonic hedgehog (Shh) inhibitors in the hedgehog signaling pathway from traditional chinese medicine (TCM) database through structure-based pharmacophore design

Ilmi Fadhilah Rizki, Mochammad Arfin Fardiansyah Nasution, Syafrida Siregar, Mega Maulina Ekawati, Usman Sumo Friend

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

2 Citations (Scopus)

Abstract

Colorectal cancer (CRC) is the second most death-leading cancer in the world. The development of CRC is closely related to the hedgehog signaling pathway. The abnormal activation of the pathway will initiate the binding of Sonic Hedgehog (Shh) to Ptch1 that can trigger the growth of abnormal cells that cause CRC. Traditional Chinese Medicine (TCM) compounds were used to inhibit Shh through structure-based pharmacophore design. This research was started by finding the pharmacophore feature of Shh, continued with docking simulation of Shh with TCM compounds. The best three TCM compounds, which are TCM-8941, TCM-28794 and TCM-32808, give the best ligand interaction and have the lowest Gibbs free binding energy. They also have good pharmacological properties that have been analyzed by using Toxtree v2.6.13, SwissADME and admetSAR. For further research, these TCM compounds may be used as drug candidates in colorectal cancer.

Original languageEnglish
Title of host publicationBioinformatics Research and Applications - 14th International Symposium, ISBRA 2018, Proceedings
EditorsFa Zhang, Shihua Zhang, Zhipeng Cai, Pavel Skums
PublisherSpringer Verlag
Pages179-184
Number of pages6
ISBN (Print)9783319949673
DOIs
Publication statusPublished - 1 Jan 2018
Event14th International Symposium on Bioinformatics Research and Applications, ISBRA 2018 - Beijing, China
Duration: 8 Jun 201811 Jun 2018

Publication series

NameLecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
Volume10847 LNBI
ISSN (Print)0302-9743
ISSN (Electronic)1611-3349

Conference

Conference14th International Symposium on Bioinformatics Research and Applications, ISBRA 2018
Country/TerritoryChina
CityBeijing
Period8/06/1811/06/18

Keywords

  • Colorectal cancer
  • Sonic hedgehog
  • Structure-Based pharmacophore design
  • Traditional Chinese Medicine

Fingerprint

Dive into the research topics of 'Screening of sonic hedgehog (Shh) inhibitors in the hedgehog signaling pathway from traditional chinese medicine (TCM) database through structure-based pharmacophore design'. Together they form a unique fingerprint.

Cite this