Health & Environmental Research Online (HERO)


Print Feedback Export to File
8325653 
Journal Article 
Virtual screening approach to identify potential ALK inhibitor from traditional Chinese medicine database 
Kumar, A; Ramanathan, K 
2015 
0 
Research Journal of Pharmaceutical, Biological and Chemical Sciences
ISSN: 0975-8585 
Research Journal of Pharmaceutical, Biological and Chemical Sciences 
6 
1 
94-101 
English 
Anaplastic Lymphoma Kinase has been in the spotlight since it was found to be a potential target for the treatment of Non-Small Cell Lung Cancer and as a landmark discovery till recent days, the most promising drug considered against it was crizotinib. Since the identification of certain mutations in ALK gene, there has been a reported decrease in the therapeutic efficacy of crizotinib due to the most common noted reason of drug resistance. Thus, it has been common strive among scientists to find a drug more potent and therapeutically effective than Crizotinib, while at the same time convincing to pose the least chances of having a side-effect. In this study, a novel class of lead molecule was identified from the traditional Chinese medicine database using virtual screening approach. All collected the compounds from TCM Database on the basis of structural similarity and checked their ADME properties using the Lipinski's rule of five. Following this, the toxicity of the screened compounds was analyzed. Finally the short listed compounds were employed under molecular docking study. Thus, the obtained results indicate that Graveoline can become a promising lead compound against NSCLC and prove effective against the treatment of crizotinib resistant ALK mutations. 
Crizotinib resistance; Molecular docking; Traditional Chinese medicine database (TCMD); Virtual screening