Identification of benzimidazole containing 4H–chromen–4–one derivative as potential MAP kinase inhibitors by in-silico approaches

Abstract

MAP kinase is one of the important targets in the treatment of osteoarthritis, inflammation and cancer. Many p38 inhibitors with diverse chemical structures and modes of protein interaction have been designed on the basis of their ability to compete with ATP site or allosteric site for binding to MAP Kinase. This study involves the molecular docking of benzimidazoles containing 4H–chrome–4–one derivatives as potent inhibitors of the MAP kinase enzyme. The compounds were computationally designed and optimized with the molecular docking to investigate the interactions between the target compounds and the amino acid residues of the MAP Kinase. The inhibitory activities against human MAP kinase enzyme were investigated by molecular docking using the Autodock and discovery studio software. All the designed compounds were shown good binding energy when compared with the binging energies of standard drug Imatinib (anti-cancer). Among all the designed compounds, compound D1 and D6 have higher binding energy values when compared to standard drug. Here we also studied the molecular properties of designed compound using Molinspiration software. Further, we planned to synthesis these benzimidazole derivatives and screen for in-vitro and in-vivo of anti-cancer activity.

Keywords:

• MAP kinase
• benzimidazole derivatives
• docking
• autodock
• molinspiration

Disclosure statement

The authors declare no conflicts of interests.

Ethical approval

This article does not contain any human participant and animal work.

Author contributions

All author contributed equally.

Additional information

Funding

Mr. Kaviarasan L express his gratitude to AICTE, India for providing fellowship under AICTE-NDF scheme.