Molecular docking studies of 3-substituted 4-phenylamino coumarin derivatives as chemokine receptor inhibitor
Debasish Sinha1*, Tripti Sharma2**
1Phyto Pharmaceutical Pvt. Ltd., Jagatpur, Odisha, India.
2School of Pharmaceutical Sciences, Siksha ‘O’ Anusandhan Deemed to be University, Bhubaneswar-751003, Odisha, India.
*Corresponding Author E-mail: firstname.lastname@example.org
Online published on 30 April, 2021.
Chemokines are small chemotactic cytokines, which play a significant role in the control of cell migration during immune surveillance and inflammation. Chemokines are responsible for the migration of leukocytes to secondary lymphoid organs in addition to tumor growth and metastasis. Thus, inhibition of chemokine receptors attracted attention for the treatment of cancer, inflammatory diseases as well as HIV infections. In this study, a new series of 3-substituted 4-phenylamino coumarin were computationally designed and docked with chemokine receptors (CXCR4). The compounds were screened for drug likeliness using the Lipinski rule of five by Molinspiration server. Structure based protein ligand interaction was performed using PyRx software. Molecular docking results of all the selected coumarin derivatives showed binding affinity with the CXCR4 receptor ranging between-8.0 to-9.7kcal/mol compared with that of the standard drug Plerixafor (−9.2 kcal/mol). Compound 27A and 18B showed higher docking score compared with the standard drug. Analysis of docking results indicated substitutions at C3 position by trifluroacetyl or 4 methoxy phenyl group showed enhanced binding affinity towards CXCR4 receptor. From this study, it is concluded that these screened analogs may serve as potential inhibitors for CXCR4 and they might be promising leads for the development of new therapeutic agents against cancer and its associated complications.
Chemokine, Chemokine receptor CXCR4, Coumarin, Molecular docking.