PHARMASPIRE - Volume 11, Issue 3, July - September, 2019

Pages: 93-96

Date of Publication: 14-Jun-2022

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Molecular docking analysis of 5,6,7,8-tetrahydropyrido[3,4-d] pyrimidine derivatives as ERK2 inhibitors

Author: Amritpal Singh, Shelly Pathania

Category: Pharmaceutics

Abstract:

ERK1 and ERK2 are one of the important targets, involved in various types of cancers such as breast, lung, prostate, and ovarian cancer. ERK1 and ERK2 belong to the mitogen-activated family, thus also known as mitogen-activated protein kinases (MAPKs) and both possess 85% similarity in their amino acid sequence. In silico techniques like molecular docking are continuously utilized in the identification of new molecules as lead for the development of bioactive compounds. Molecular docking predicts the binding orientation of small molecule drug candidates to their protein targets. In this study, we performed the molecular docking studies of small library of heterocycles against ERK2 (PDB ID: 2OJJ) using docking software MOE 2008.10. Binding energy score of each designed molecules was calculated and results were compared with standard ligand 82A. The results displayed that most of the compounds were occupied the same binding cavity of protein and also showed the similar interactions when compared to the standard ligand 82 A. Among all ligand 11 exhibits the highest binding energy score of ?11.6464 kcal/mol comparable to the 82A with binding energy score of ?9.2447kcal/ mol and showed interactions with residue Met-106.

Keywords: ERK2, In silico, Molecular docking analysis, MOE

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