A study of comparative modelling, simulation and molecular dynamics of CXCR3 receptor with lipid bilayer

Abstract

The G-coupled receptors seen on the cell surface are composites with a lipid bilayer. The chemokines are kind of G-coupled receptor which majorly involved in the activation and downstream signalling of the cell. In general, many G-coupled receptors lack their 3D structures which become a hurdle in the drug designing process. In this study, comparative modelling of the CXCR3 receptor was carried out, structure evaluation was done using various tools and softwares. Additionally, molecular dynamics and docking were performed to prove the structural quality and architecture. Interestingly, the studies like toggle switch mechanism, lipid dynamics, virtual screening were carried out to find the potent antagonist for the CXCR3 receptor. During virtual screening 14,303 similar molecules were retrieved among them only four compounds have an ability to interact with a crucial amino acid residue of an antagonist. Hence, these screened compounds can serve as a drug candidate for a CXCR3 receptor, but further in vitro and in vivo studies are ought to do to prove its same efficacy.

Keywords:

• G-coupled receptors
• molecular dynamics simulation
• CXCR3
• lipid dynamics
• toggle switch

Acknowledgements

The authors thank DBT-BIF facility, GOI, BT-Skill Enhancement Program (BISEP), GOK and Maharani Lakshmi Ammanni College For Women (MLACW) management for providing the needed facility.