Molecular docking analysis of antimicrobial peptides with the CXCL1 protein target for colorectal cancer

Praveen Kumar Kumar

doi:10.6026//97320630017369

Abstract

Antimicrobial peptides (AMPs) play a prominent role in drug discovery due to the rapid increase in drug resistant infections. Hence, we report the molecular docking analysis of antimicrobial peptides MREEKKERKRD and MVQGAKRGGRLHRV with the target protein CXCL1 in the context of colorectal cancer for further consideration in drug discovery.

Highlights

Colorectal cancer (CRC) is the third most prevalent cancer in the world and causes second mortality rate [1]
Peptide docking: The peptide structures were prepared by using LigPrep module [18] available in Maestro 11.7 version of Schrodinger suite and the prepared peptides was taken for docking analysis
The antimicrobial peptides were screened based on the ADMET toxicity prediction. Those peptides with the CXCL1 target were subjected to molecular docking analysis to find out the best lead drug for colorectal cancer

Summary

Introduction

Colorectal cancer (CRC) is the third most prevalent cancer in the world and causes second mortality rate [1]. It is of interest to document the molecular docking analysis of antimicrobial peptides with the CXCL1 protein target for colorectal cancer. The Antimicrobial peptides were downloaded from NCBI (National Center for Biotechnology Information) and developed the structure by using a molecular graphics tool, PyMOL [12]. Identification of Active site residues: Active site residues for the modeled protein structure CXCL1 were identified using the CASTp Server [15].

Results

Conclusion