Abstract
The anillin actin-binding protein (ANLN) is immensely overexpressed in cancers, including lung cancer (LC). Phytocompounds have gained interest due to their broader potential and reduced unwanted effects. Screening numerous compounds presents a challenge, but in silico molecular docking is pragmatic. The present study aims to identify the role of ANLN in lung adenocarcinoma (LUAD), along with identification and interaction analysis of anticancer and ANLN inhibitory phytocompounds followed by molecular dynamics (MD) simulation. Using a systematic approach, we found that ANLN is significantly overexpressed in LUAD and mutated with a frequency of 3.73%. It is linked with advanced stages, clinicopathological parameters, worsening of relapse-free survival (RFS), and overall survival (OS), pinpointing its oncogenic and prognostic potential. High-throughput screening and molecular docking of phytocompounds revealed that kaempferol (flavonoid aglycone) interacts strongly with the active site of ANLN protein via hydrogen bonds, Vander Waals interactions, and acts as a potent inhibitor. Furthermore, we discovered that ANLN expression was found to be significantly higher (p) in LC cells compared to normal cells. This is a propitious and first study to demonstrate ANLN and kaempferol interactions, which might eventually lead to removal of rout from cell cycle regulation posed by ANLN overexpression and allow it to resume normal processes of proliferation. Overall, this approach suggested a plausible biomarker role of ANLN and the combination of molecular docking subsequently led to the identification of contemporary phytocompounds, bearing symbolic anticancer effects. The findings would be advantageous for pharmaceutics but require validation using in vitro and in vivo methods.
Highlights
• ANLN is significantly overexpressed in LUAD.
• ANLN is implicated in the infiltration of TAMs and altering plasticity of TME.
• Kaempferol (potential ANLN inhibitor) shows important interactions with ANLN which could remove the alterations in cell cycle regulation, imposed by ANLN overexpression eventually leading to normal process of cell proliferation.
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Data availability
No data was used for the research described in the article.
Change history
13 July 2023
A Correction to this paper has been published: https://doi.org/10.1007/s10142-023-01174-1
Abbreviations
- LC:
-
Lung cancer
- NSCLC:
-
Non-small cell lung cancer
- LUAD:
-
Lung adenocarcinoma
- mRNA:
-
Messenger RNA
- NCBI:
-
National Center for Biotechnology Information
- ANLN:
-
Anillin
- DEGs:
-
Differentially expressed genes
- OS:
-
Overall survival
- KM:
-
Kaplan-Meier
- LUSC:
-
Lung squamous cell carcinoma
- RhoA:
-
Ras homolog family member A
- APC/C:
-
Anaphase-promoting complex/cyclosome
- BLCA:
-
Bladder urothelial carcinoma
- ATC:
-
Anaplastic thyroid carcinoma
- NPC:
-
Nasopharyngeal carcinoma
- RCC:
-
Renal cell carcinoma
- RFS:
-
Recurrence-free survival
- TME:
-
Tumor microenvironment
- MD:
-
Molecular dynamics
- GEPIA:
-
Gene expression profiling interactive analysis
- GO:
-
Gene ontology
- BP:
-
Biological process
- MF:
-
Molecular function
- CC:
-
Cellular compartment
- TCGA:
-
The Cancer Genome Atlas
- TIMER:
-
Tumor immune estimation resource
- 3D:
-
Three-dimensional
- RCSB PDB:
-
Research Collaboratory for Structural Bioinformatics Protein Data Bank
- ADME:
-
Absorption distribution metabolism and excretion
- DS:
-
Discovery Studio
- 2D:
-
Two-dimensional
- GAFF:
-
General amber force field
- RMSD:
-
Root mean square deviation
- RMSF:
-
Root mean square fluctuation
- MM/PBSA:
-
Molecular mechanics/Poisson-Boltzmann surface area
- DMEM:
-
Dulbecco’s Modified Eagle Medium
- FBS:
-
Fetal bovine serum
- cDNA:
-
Complementary DNA
- PCR:
-
Polymerase chain reaction
- qRT-PCR:
-
Real-time quantitative reverse transcription PCR
- HPA:
-
Human Protein Atlas
- COAD:
-
Colon adenocarcinoma
- BRCA:
-
Breast invasive carcinoma
- STAD:
-
Stomach adenocarcinoma
- CESC:
-
Cervical squamous cell carcinoma and endocervical adenocarcinoma
- DLBC:
-
Lymphoid neoplasm diffuse large B cell lymphoma
- ESCA:
-
Esophageal carcinoma
- OV:
-
Ovarian serous cystadenocarcinoma
- PAAD:
-
Pancreatic adenocarcinoma
- READ:
-
Rectum adenocarcinoma
- THYM:
-
Thymoma
- UCEC:
-
Uterine corpus endometrial carcinoma
- UCS:
-
Uterine carcinosarcoma
- KIF23:
-
Kinesin family member 23
- C16orf89:
-
Chromosome 16 open reading frame 89
- PLK4:
-
Polo-like kinase 4
- BTG2:
-
BTG anti-proliferation factor 2
- TP53:
-
Tumor protein P53
- NKT:
-
Natural killer T
- SMILES:
-
Simplified molecular-input line-entry system
- MW:
-
Molecular weight
- H-bonds:
-
Hydrogen bonds
- \({{{R}}}_{{g}}\) :
-
Radius of gyration
- GAP:
-
GTPase-activating protein
- GEF:
-
Rho guanine nucleotide exchange factor
- KIF4A:
-
Kinesin family member 4A
- TPX2:
-
TPX2 microtubule nucleation factor
- DLGAP5:
-
DLG-associated protein 5
- GKAP:
-
Guanylate-kinase-associated protein
- TAMs:
-
Tumor-associated macrophages
- PME:
-
Particle-mesh Ewald algorithm
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Acknowledgements
We would like to thank Jamia Millia Islamia, University of Lucknow, ICGEB, AIIMS for providing infrastructure, internet facility, and journal access. Prithvi Singh would like to thank the Indian Council of Medical Research (ICMR), Government of India, for awarding him a Senior Research Fellowship [Grant Number: BMI/11(89)/2020].
Funding
This research was funded by the ICMR Extramural grant awarded to Mansoor Ali Syed (Grant no: 5/30/59/2020/NCD3).
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Prithvi Singh: Conceptualization, Methodology, Software, Formal analysis, Investigation, Visualization, Data curation, Writing—Original Draft, Writing—Review and Editing. Shweta Arora: Formal analysis, Data curation, Writing-Original Draft, Writing—Review and Editing. Md Amjad Beg: Methodology, Software, Data curation, Writing-Original Draft, Writing-Review and Editing. Sibasis Sahoo: Methodology, Software, Data curation, Writing-Original Draft, Writing—Review and Editing. Arnab Nayek: Methodology, Software, Data curation, Writing-Original Draft, Writing—Review and Editing. Mohd Mabood Khan: Methodology, Software, Visualization, Validation, Investigation, Writing-Original Draft, Writing—Review and Editing. Anuradha Sinha: Methodology, Validation, Visualization, Writing—Original Draft, Writing—Review and Editing. Md. Zubbair Malik: Writing—Original Draft, Writing-Review and Editing. Fareeda Athar: Writing—Original Draft, Writing—Review and Editing. Mohammad Serajuddin: Writing-Original Draft, Writing—Review and Editing. Ravins Dohare: Writing—Review and Editing, Supervision, Project Administration. Mansoor Ali Syed: Resources, Writing—Review and Editing, Supervision, Project Administration. All authors read and approved the final manuscript.
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Singh, P., Arora, S., Beg, M.A. et al. Comprehensive multiomics and in silico approach uncovers prognostic, immunological, and therapeutic roles of ANLN in lung adenocarcinoma. Funct Integr Genomics 23, 223 (2023). https://doi.org/10.1007/s10142-023-01144-7
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DOI: https://doi.org/10.1007/s10142-023-01144-7