Journal of Integrative Natural Science (통합자연과학논문집)

The Basic Science Institute Chosun University (조선대학교 기초과학연구원)
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In - Silico approach and validation of JNK1 Inhibitors for Colon Rectal Cancer Target

  • Bavya, Chandrasekhar (Department of Genetic Engineering, Computational Biology Lab, School of Bioengineering, SRM Institute of Science and Technology) ;
  • Thirumurthy, Madhavan (Department of Genetic Engineering, Computational Biology Lab, School of Bioengineering, SRM Institute of Science and Technology)
  • Received : 2022.11.22
  • Accepted : 2022.12.12
  • Published : 2022.12.30
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Abstract

Colon rectal cancer is one of the frequently diagnosed cancers worldwide. In recent times the drug discovery for colon cancer is challenging because of their speedy metastasis and morality of these patients. C-jun N-terminal kinase signaling pathway controls the cell cycle survival and apoptosis. Evidence has shown that JNK1 promotes the tumor progression in various types of cancers like colon cancer, breast cancer and lung cancer. Recent study has shown that inhibiting, JNK1 pathway is identified as one of the important cascades in drug discovery. One of the recent approaches in the field of drug discovery is drug repurposing. In drug repurposing approach we have virtually screened ChEMBL dataset against JNK1 protein and their interactions have been studied through Molecular docking. Cross docking was performed with the top compounds to be more specific with JNK1 comparing the affinity with JNK2 and JNK3.The drugs which exhibited higher binding were subjected to Conceptual - Density functional theory. The results showed mainly Entrectinib and Exatecan showed better binding to the target.

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References

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