Theoretical investigation on PD-L1-In-1 for cancer immunotherapy via density functional theory

Theoretical investigation on PD-L1-In-1 for cancer immunotherapy via density functional theory

Abstract This study presents a comprehensive theoretical analysis of PD-L1-In-1 (C21H23N5O2) using the B3LYP functional with the 6-311G(d) basis set, focusing on its structural, electronic, and spectroscopic properties. Fourier Transform Infrared (FT-IR), Raman, and UV–Vis spectra were simulated, an...

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Main Authors: Bijay Sijapati Magar, Kiran Pudasainee, Prakash Pandey, Mahesh Kumar Neupane, Rupak Raj Lamichhane, Basanta Gurung, Khagendra Tripathi, Binod Adhikari
Format: Article
Language:English
Published: Nature Portfolio 2025-08-01
Series:Scientific Reports
Subjects:
DFT
PD-L1
PD-1
Immunotherapy
Molecular docking
FT-IR
Online Access:https://doi.org/10.1038/s41598-025-92180-9
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https://doi.org/10.1038/s41598-025-92180-9

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