Structural Insights of PD-1/PD-L1 Axis: An In silico Approach


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Background:Interaction of PD-1 protein (present on immune T-cell) with its ligand PD-L1 (over-expressed on cancerous cell) makes the cancerous cell survive and thrive. The association of PD-1/PD-L1 represents a classical protein-protein interaction (PPI), where receptor and ligand binding through a large flat surface. Blocking the PD-1/PDL-1 complex formation can restore the normal immune mechanism, thereby destroying cancerous cells. However, the PD-1/PDL1 interactions are only partially characterized.

Objective:We aim to comprehend the time-dependent behavior of PD-1 upon its binding with PD-L1.

Methods:The current work focuses on a molecular dynamics simulation (MDs) simulation study of apo and ligand bound PD-1.

Results:Our simulation reveals the flexible nature of the PD-1, both in apo and bound form. Moreover, the current study also differentiates the type of strong and weak interactions which could be targeted to overcome the complex formation.

Conclusion:The current article could provide a valuable structural insight about the target protein (PD-1) and its ligand (PD-L1) which could open new opportunities in developing small molecule inhibitors (SMIs) targeting either PD-1 or PD-L1.

作者简介

Shishir Rohit

Department of Pharmaceutical Chemistry and Analysis, Ramanbhai Patel College of Pharmacy, Charotar University of Science and Technology

Email: info@benthamscience.net

Mehul Patel

Department of Pharmaceutical Chemistry and Analysis, Ramanbhai Patel College of Pharmacy, Charotar University of Science and Technology

编辑信件的主要联系方式.
Email: info@benthamscience.net

Yogesh Jagtap

Department of Drug Discovery and Development, Kashiv BioSciences Pvt

Email: info@benthamscience.net

Umang Shah

Department of Pharmaceutical Chemistry and Analysis, Ramanbhai Patel College of Pharmacy, Charotar University of Science and Technology

Email: info@benthamscience.net

Ashish Patel

Department of Pharmaceutical Chemistry and Analysis, Ramanbhai Patel College of Pharmacy, Charotar University of Science and Technology

Email: info@benthamscience.net

Swayamprakash Patel

Department of Pharmaceutical Technology, Ramanbhai Patel College of Pharmacy, Charotar University of Science and Technology

Email: info@benthamscience.net

Nilay Solanki

Department of Pharmacology, Ramanbhai Patel College of Pharmacy, Charotar University of Science and Technology

Email: info@benthamscience.net

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