Repository of Research and Investigative Information

Repository of Research and Investigative Information

Dezful University of Medical Sciences

Liothyronine could block the programmed death-ligand 1 (PDL1) activity: an e-Pharmacophore modeling and virtual screening study

(2020) Liothyronine could block the programmed death-ligand 1 (PDL1) activity: an e-Pharmacophore modeling and virtual screening study. Journal of Receptors and Signal Transduction. p. 9. ISSN 1079-9893

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Abstract

Purpose The interaction between PD-L1 on tumor cells and the programmed death 1 (PD1) on immune cells helps them to escape the immune system elimination. Therefore, developing therapeutic agents to block this interaction has garnered a lot of attention as a therapeutic approach. In the present study, we have tried to screen for an inhibitory compound to inhibit the interaction between the PD1/PD-L1 molecules. Methods In this regard, the structure of PD-L1 and its inhibitor were prepared and employed to generate an e-Pharmacophore model. A library of approved compounds was prepared and toxicity analysis using Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) predictor was performed. The built e-Pharmacophore model was validated and used to screen the prepared compound library. Ligand docking and binding energy calculation were performed on the screened ligands. Results A seven-feature e-Pharmacophore model was generated using the PD-L1 complex. All of the compounds within the library passed the ADMET criteria. Performing the virtual screening, only 79 compounds have survived the criteria to fit four pharmacophoric features. The compound with the highest binding energy was the liothyronine (T3). Conclusion The ability of T3 in PD1/PD-L1 checkpoint blockade along with its potential in T4 reduction could be a desirable combination in cancer treatment. These abilities of T3 could be used to restore the ability of the immune system to eliminate tumor cells.

Item Type: Article
Keywords: In silico immune checkpoint blockade liothyronine PD-L1 virtual screening hypothyroidism survival therapy pd-1 Biochemistry & Molecular Biology Cell Biology
Subjects: QU Biochemistry. Cell Biology and Genetics > QU 100-133 Biochemistry of the Human Body
QV Pharmacology > QV 120-140 Autonomic Agents. Nonmetallic Elements. Neuromuscular Agents
Divisions: Education Vice-Chancellor Department > Faculty of Medicine > Department of Basic Science > Department of Clinical Biochemistry
Page Range: p. 9
Journal or Publication Title: Journal of Receptors and Signal Transduction
Journal Index: ISI
Identification Number: https://doi.org/10.1080/10799893.2020.1839765
ISSN: 1079-9893
Depositing User: مهندس مهدی شریفی
URI: http://eprints.dums.ac.ir/id/eprint/701

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