New molecular insights for 4
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            -1,2,4-triazole derivatives as inhibitors of tankyrase and Wnt-signaling antagonist: a molecular dynamics simulation study

Mehta, Chirag C.; Rohit, Shishir; Patel, Saumya; Bhatt, Hardik

doi:10.1080/07391102.2023.2175376

Journal of Biomolecular Structure and Dynamics

2023

DOI: 10.1080/07391102.2023.2175376

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New molecular insights for 4 H -1,2,4-triazole derivatives as inhibitors of tankyrase and Wnt-signaling antagonist: a molecular dynamics simulation study

Chirag C. Mehta

Shishir Rohit²,

Saumya Patel

et al.

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Cited by 2 publications

References 48 publications

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Design, synthesis, computational studies and evaluation of novel 2, 4, 5-trisubstituted pyrimidine derivatives for anticancer activity against MCF-7 and A549 cell lines

Sheth,

Patel,

Shah

2025

Journal of Molecular Structure

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Design, synthesis, computational studies and evaluation of novel 2, 4, 5-trisubstituted pyrimidine derivatives for anticancer activity against MCF-7 and A549 cell lines

Sheth,

Patel,

Shah

2025

Journal of Molecular Structure

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

Rohit,

Patel,

Jagtap

et al. 2024

CPPS

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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. Method: The current work focuses on a molecular dynamics simulation (MDs) simulation study of apo and ligand bound PD-1. method: The current work focuses on a molecular dynamics simulation (MDs) simulation study of PD-1 with its ligand PD-L1. 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. other: PD-1 (or CD279) is an inhibitory type I transmembrane receptor spotted on immune cells including T cells, B cells, dendritic cells, monocytes, and Natural Killer cells (NKs). Alternatively, its ligand (PD-L1 or CD274) is expressed on multiple tissue surfaces including majority of cancerous cells

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New molecular insights for 4 H -1,2,4-triazole derivatives as inhibitors of tankyrase and Wnt-signaling antagonist: a molecular dynamics simulation study

Cited by 2 publications

References 48 publications

Design, synthesis, computational studies and evaluation of novel 2, 4, 5-trisubstituted pyrimidine derivatives for anticancer activity against MCF-7 and A549 cell lines

Design, synthesis, computational studies and evaluation of novel 2, 4, 5-trisubstituted pyrimidine derivatives for anticancer activity against MCF-7 and A549 cell lines

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

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