Record Details

Molecular docking and dynamics analysis to reveal the therapeutic potential of Dostarlimab against novel immune targets in liver cancer

NOPR - NISCAIR Online Periodicals Repository

View Archive Info
 
 
Field Value
 
Title Molecular docking and dynamics analysis to reveal the therapeutic potential of Dostarlimab against novel immune targets in liver cancer
 
Creator Pulakuntla, Swetha
Singh, Shri Abhiav
Kuruvalli, Gouthami
Shaik, Althaf Hussain
Reddy, Vaddi Damodara
 
Subject Hepatocellular carcinoma
Immune therapy
Immune checkpoint inhibitors
Immune targets
Molecular docking
Molecular simulations
 
Description 740-755
Computational approaches leveraging large-scale data validation play a pivotal role in advancing immunotherapies. The identification of novel immune targets and the development of potential immune checkpoint inhibitors (ICIs) are crucial for improving cancer treatment outcomes. In this study, we focused on Dostarlimab, a monoclonal antibody targeting the
PD-1/PDL1 pathways in cancer, as a potential ICI. The aim of this study was to use bioinformatics analyses to identify immune targets and assess the efficacy of Dostarlimab against these targets. Specifically, we focused on six immune targets: PDL1, AURKA, MELK, NCAPG, PBK, and RACGAP1. Large-scale gene expression studies were performed to identify potential immune targets. The interaction of Dostarlimab with the six chosen targets was assessed through molecular docking. Protein‒protein interaction (PPI) simulations were performed using the ClusPro webserver, and molecular dynamics (MD) simulations were conducted using Desmond software. Our results demonstrated that among the selected immune targets, PDL1, a well-known target, exhibited a relatively weak interaction with Dostarlimab. In contrast, the other five targets (AURKA, MELK, NCAPG, PBK, and RACGAP1) showed robust affinity for Dostarlimab based on molecular docking and dynamic simulations. This study suggested that Dostarlimab, an FDA-approved drug and an inhibitor of PD1/PDL1 immunotherapy, has promising potential for use against a panel of immune targets associated with liver cancer. Although PDL1 is a recognized immune target, our findings suggest that the selected novel immune targets may improve therapeutic outcomes. Clinical studies are warranted to validate these findings and establish the reliability of predictive immune targets for the development of effective ICIs for liver cancer patients.
 
Date 2024-10-14T05:06:43Z
2024-10-14T05:06:43Z
2024-11
 
Type Article
 
Identifier 0975-0959 (Online)
0301-1208 (Print)
http://nopr.niscpr.res.in/handle/123456789/64712
https://doi.org/10.56042/ijbb.v61i11.12051
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJBB Vol.61(11) [November 2024]