A computational approach to identify small molecules interact with the crystal structure of programmed cell death protein 1 as potential therapeutics for cancer immunotherapy

Hubert Chen

doi:10.5455/JCRR.2026.v3.i1.3

2026, Vol: 3, Issue: 1

3 / 1Current Issue Archive Aims and Scope Abstracting & Indexing Most Accessed Articles Most Downloaded Articles Most Cited Articles

Required files to be uploaded

Title Page

« Previous Article

Original Article

J Cancer Res Rev. 2026; 3(1): 38-55

doi: 10.5455/JCRR.2026.v3.i1.3

A computational approach to identify small molecules interact with the crystal structure of programmed cell death protein 1 as potential therapeutics for cancer immunotherapy

Hubert Chen.

Abstract
Background:
Globally, cancer is a major burden of disease threatening human health. To date, immune checkpoint inhibitors are monoclonal antibodies that cover various cancer indications as monotherapy or in combination, have revealed remarkable clinical success in a wide range of solid tumors and hematologic malignancies.

Aim:
Due to the inherent limitations of antibodies, it is reasonable to consider discovering orally bioavailable small molecule inhibitors that target programmed cell death protein 1/programmable death-ligand 1 (PD-1/PD-L1) signaling pathway as alternative. Discovering a new therapeutic drug is a complex, costly and lengthy process.

Methods: A combination of computational methods is an excellent replacement to identify potential drug candidates from the large compound libraries. In the study, 30 hit compounds were initially retrieved by pharmacophore-based virtual screening. Thereafter, 5 compounds with lowest Gibb’s free energy (ΔG) values, namely ZINC85867378, ZINC16267039, ZINC64219346, ZINC68604154 and ZINC20576138, have been chosen
for further evaluation.

Results:
This study establishes the workflow combining pharmacophore virtual screening, molecular docking, and absorption, distribution, metabolism, excretion - toxicity (ADMET) prediction to identify possible small molecules that can interact with PD-1.

Conclusion:
The identified compounds might serve as starting points to design potential safe and efficacious molecules in cancer Immunotherapy. Further evaluation through in vitro and in vivo is necessary to optimize drug properties.

Key words: PD-1; Small molecule inhibitors; Cancer immunotherapy; Immune checkpoints; Computeraided drug design.

	ARTICLE TOOLS
	Abstract
	PDF Fulltext
	How to cite this article
	Citation Tools
	Related Records
	Articles by Hubert Chen
	on Google
	on Google Scholar

How to Cite this Article

Pubmed Style

Hubert Chen. A computational approach to identify small molecules interact with the crystal structure of programmed cell death protein 1 as potential therapeutics for cancer immunotherapy. J Cancer Res Rev. 2026; 3(1): 38-55. doi:10.5455/JCRR.2026.v3.i1.3

Web Style

Hubert Chen. A computational approach to identify small molecules interact with the crystal structure of programmed cell death protein 1 as potential therapeutics for cancer immunotherapy. https://www.jcrronline.org//?mno=302657807 [Access: March 20, 2026]. doi:10.5455/JCRR.2026.v3.i1.3

AMA (American Medical Association) Style

Hubert Chen. A computational approach to identify small molecules interact with the crystal structure of programmed cell death protein 1 as potential therapeutics for cancer immunotherapy. J Cancer Res Rev. 2026; 3(1): 38-55. doi:10.5455/JCRR.2026.v3.i1.3

Vancouver/ICMJE Style

Hubert Chen. A computational approach to identify small molecules interact with the crystal structure of programmed cell death protein 1 as potential therapeutics for cancer immunotherapy. J Cancer Res Rev. (2026), [cited March 20, 2026]; 3(1): 38-55. doi:10.5455/JCRR.2026.v3.i1.3

Harvard Style

Hubert Chen (2026) A computational approach to identify small molecules interact with the crystal structure of programmed cell death protein 1 as potential therapeutics for cancer immunotherapy. J Cancer Res Rev, 3 (1), 38-55. doi:10.5455/JCRR.2026.v3.i1.3

Turabian Style

Hubert Chen. 2026. A computational approach to identify small molecules interact with the crystal structure of programmed cell death protein 1 as potential therapeutics for cancer immunotherapy. Journal of Cancer Research and Reviews, 3 (1), 38-55. doi:10.5455/JCRR.2026.v3.i1.3

Chicago Style

Hubert Chen. "A computational approach to identify small molecules interact with the crystal structure of programmed cell death protein 1 as potential therapeutics for cancer immunotherapy." Journal of Cancer Research and Reviews 3 (2026), 38-55. doi:10.5455/JCRR.2026.v3.i1.3

MLA (The Modern Language Association) Style

APA (American Psychological Association) Style

Hubert Chen (2026) A computational approach to identify small molecules interact with the crystal structure of programmed cell death protein 1 as potential therapeutics for cancer immunotherapy. Journal of Cancer Research and Reviews, 3 (1), 38-55. doi:10.5455/JCRR.2026.v3.i1.3

Author Login Reviewer Login About Publisher Open Access Policy Editorial Policies Editorial Review Policy Peer Review Policy Editorial & Peer Review Process Publication Ethics and Publication Malpractice Statement Conflict of Interest Policy Plagiarism Policy Protection of Research Participants (Statement On Human And Animal Rights)Corrections, Retractions & Expressions of Concern Self-Archiving Policies Digital Archiving & Preservation Policies Statement of Informed Consent Terms of Use License Information Copyright Information

About Journal of Cancer Research and Reviews

Contact Information

Your comments are very important to us

How to cite this article