A Chemoinformatics Investigation of Spectral and Quantum Chemistry Patterns for Discovering New Drug Leads from Natural Products Targeting the PD-1/PD-L1 Immune Checkpoint, with a Particular Focus on Naturally Occurring Marine Products

A Chemoinformatics Investigation of Spectral and Quantum Chemistry Patterns for Discovering New Drug Leads from Natural Products Targeting the PD-1/PD-L1 Immune Checkpoint, with a Particular Focus on Naturally Occurring Marine Products

(1) Background: Although the field of natural product (NP) drug discovery has been extensively developed, there are still several bottlenecks hindering the development of drugs from NPs. The PD-1/PD-L1 immune checkpoint axis plays a crucial role in immune response regulation. Therefore, drugs target...

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Bibliographic Details
Main Authors: Henrique Rabelo, Ayana Tsimiante, Yuri Binev, Florbela Pereira
Format: Article
Language:English
Published: MDPI AG 2025-06-01
Series:Marine Drugs
Subjects:
natural products (NPs)
immuno-oncology
PD-1/PD-L1 immune checkpoint
machine learning (ML) techniques
molecular docking
nuclear magnetic resonance (NMR)
Online Access:https://www.mdpi.com/1660-3397/23/6/247
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