Insights from Multi-Target Molecular Docking and A549–BEAS-2B Comparative Assays: Valyltryptophan Dipeptide

Gizem Akman; Bilge Bıçak

doi:10.17776/csj.1845311

Insights from Multi-Target Molecular Docking and A549–BEAS-2B Comparative Assays: Valyltryptophan Dipeptide

Abstract

Cancer, one of the leading causes of death worldwide, continues to be one of the most important areas where scientists are working to develop treatments. In particular, targeting dysregulated signaling pathways is seen as a key strategy for developing effective anticancer treatments. In this study, a combined in silico and in vitro approach was employed to assess the anticancer potential of Valyltryptophan (VW) dipeptide. Molecular docking analyses were conducted with five important proteins involved in oncogenic signaling—EGFR, HER2, mTOR, Akt1, and PI3K—to predict their binding modes and docking scores. Among all targets, the most favorable predicted docking score was obtained for Akt1 (–8.5 kcal/mol), with hydrogen bonding and hydrophobic contacts within the binding pocket. To complement the computational analysis, MTT assays were performed using human lung carcinoma cells (A549) and normal bronchial epithelial cells (BEAS-2B). VW reduced the MTT-derived metabolic viability of A549 cells to 51.9% of control at the highest tested concentration (1 mg/mL, 3.30 mM) after 48 h; because the 50% threshold was not crossed and the concentration–response relationship was non-monotonic, the IC50 is reported as >1 mg/mL. BEAS-2B viability remained above 70% at all tested concentrations. Two-way ANOVA indicated a significant cell type × concentration interaction (p<0.0001), although the difference between the two cell lines depended on concentration and exposure time. Overall, these results are preliminary and hypothesis-generating; they identify VW as a candidate with predicted multi-target binding potential that warrants evaluation with orthogonal viability, mechanistic, and in vivo studies

Keywords

A549, Cytotoxicity, Lung cancer, Molecular docking, Val-Trp

Supporting Institution

Scientific Research Project Coordination Unit of Istanbul University

Project Number

FDK-2018-32253

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Details

Primary Language

English

Subjects

Molecular Docking, Cancer Biology, Genotoxicity and Cytotoxicity, Atomic and Molecular Physics

Journal Section

Research Article

Authors

Gizem Akman ^*
0000-0003-4301-5862
Türkiye

Bilge Bıçak
0000-0003-1147-006X
Türkiye

Publication Date

October 27, 2026

Submission Date

December 19, 2025

Acceptance Date

September 18, 2026

Published in Issue

Year 2026 Volume: 47 Number: 5

DOI

https://doi.org/10.17776/csj.1845311

IZ

https://izlik.org/JA65BN54KJ

APA

Akman, G., & Bıçak, B. (2026). Insights from Multi-Target Molecular Docking and A549–BEAS-2B Comparative Assays: Valyltryptophan Dipeptide. Cumhuriyet Science Journal, 47(5), 901-909. https://doi.org/10.17776/csj.1845311

AMA

1.Akman G, Bıçak B. Insights from Multi-Target Molecular Docking and A549–BEAS-2B Comparative Assays: Valyltryptophan Dipeptide. CSJ. 2026;47(5):901-909. doi:10.17776/csj.1845311

Chicago

Akman, Gizem, and Bilge Bıçak. 2026. “Insights from Multi-Target Molecular Docking and A549–BEAS-2B Comparative Assays: Valyltryptophan Dipeptide”. Cumhuriyet Science Journal 47 (5): 901-9. https://doi.org/10.17776/csj.1845311.

EndNote

Akman G, Bıçak B (October 1, 2026) Insights from Multi-Target Molecular Docking and A549–BEAS-2B Comparative Assays: Valyltryptophan Dipeptide. Cumhuriyet Science Journal 47 5 901–909.

IEEE

[1]G. Akman and B. Bıçak, “Insights from Multi-Target Molecular Docking and A549–BEAS-2B Comparative Assays: Valyltryptophan Dipeptide”, CSJ, vol. 47, no. 5, pp. 901–909, Oct. 2026, doi: 10.17776/csj.1845311.

ISNAD

Akman, Gizem - Bıçak, Bilge. “Insights from Multi-Target Molecular Docking and A549–BEAS-2B Comparative Assays: Valyltryptophan Dipeptide”. Cumhuriyet Science Journal 47/5 (October 1, 2026): 901-909. https://doi.org/10.17776/csj.1845311.

JAMA

1.Akman G, Bıçak B. Insights from Multi-Target Molecular Docking and A549–BEAS-2B Comparative Assays: Valyltryptophan Dipeptide. CSJ. 2026;47:901–909.

MLA

Akman, Gizem, and Bilge Bıçak. “Insights from Multi-Target Molecular Docking and A549–BEAS-2B Comparative Assays: Valyltryptophan Dipeptide”. Cumhuriyet Science Journal, vol. 47, no. 5, Oct. 2026, pp. 901-9, doi:10.17776/csj.1845311.

Vancouver

1.Gizem Akman, Bilge Bıçak. Insights from Multi-Target Molecular Docking and A549–BEAS-2B Comparative Assays: Valyltryptophan Dipeptide. CSJ. 2026 Oct. 1;47(5):901-9. doi:10.17776/csj.1845311

As of 2026, Cumhuriyet Science Journal will be published in six issues per year, released in February, April, June, August, October, and December

Insights from Multi-Target Molecular Docking and A549–BEAS-2B Comparative Assays: Valyltryptophan Dipeptide

Abstract

Keywords

Supporting Institution

Project Number

References

Details

Primary Language

Subjects

Journal Section

Authors

Publication Date

Submission Date

Acceptance Date

Published in Issue

DOI

IZ

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