Inhibition of pancreatic cancer via LPAR4 receptor with a de novo drug complex design using theoretical organic chemistry: Comprehensive molecular docking, molecular dynamics

Soykan Agar; Yaren Arasan; Barbaros Akkurt; Engin Ulukaya

Inhibition of pancreatic cancer via LPAR4 receptor with a de novo drug complex design using theoretical organic chemistry: Comprehensive molecular docking, molecular dynamics

Abstract

The present work relates to a de novo organic chemistry involved drug design and repurposing discovery of a Quercetin and Ascorbic Acid complex formation with the IUPAC nomenclature of ‘’3-((2S)-2- (3,4-dihydroxy-5-oxo-2,5-dihydrofuran-2-yl)-2-hydroxyethoxy)-2-(3,4-dihydroxyphenyl)-3,5,7- trihydroxychroman-4-one’’ to suppress pancreatic cancer via the inhibition of LPAR4 receptor. This was achieved with molecular docking and molecular dynamics studies and found that Ascorbic Acid is docking manoeuvre assistant for Quercetin to form Hydrogen bonds and Covalent bonds to shut down LPAR4 receptor with excellent inhibition constant. This study may very well lead to further in vitro organic synthesis, characterization and cell line results and in vivo/ex ovo animal testing for etherical bound Quercetin and Ascorbic Acid complex.

Keywords

References

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Details

Primary Language

English

Subjects

Pharmaceutical Chemistry

Journal Section

Research Article

Authors

Soykan Agar ^*
0000-0002-9870-6882
Türkiye

Yaren Arasan
0009-0007-4562-8925
Türkiye

Barbaros Akkurt
0000-0003-4066-3004
Türkiye

Engin Ulukaya
0000-0003-4875-5472
Türkiye

Publication Date

June 28, 2025

Submission Date

January 24, 2024

Acceptance Date

February 22, 2024

Published in Issue

Year 2024 Volume: 28 Number: 4

IZ

https://izlik.org/JA64AR56SY

Cite

RIS / Bibtex

APA

Agar, S., Arasan, Y., Akkurt, B., & Ulukaya, E. (2025). Inhibition of pancreatic cancer via LPAR4 receptor with a de novo drug complex design using theoretical organic chemistry: Comprehensive molecular docking, molecular dynamics. Journal of Research in Pharmacy, 28(4), 1033-1040. https://izlik.org/JA64AR56SY

AMA

1.Agar S, Arasan Y, Akkurt B, Ulukaya E. Inhibition of pancreatic cancer via LPAR4 receptor with a de novo drug complex design using theoretical organic chemistry: Comprehensive molecular docking, molecular dynamics. J. Res. Pharm. 2025;28(4):1033-1040. https://izlik.org/JA64AR56SY

Chicago

Agar, Soykan, Yaren Arasan, Barbaros Akkurt, and Engin Ulukaya. 2025. “Inhibition of Pancreatic Cancer via LPAR4 Receptor With a de Novo Drug Complex Design Using Theoretical Organic Chemistry: Comprehensive Molecular Docking, Molecular Dynamics”. Journal of Research in Pharmacy 28 (4): 1033-40. https://izlik.org/JA64AR56SY.

EndNote

Agar S, Arasan Y, Akkurt B, Ulukaya E (July 1, 2025) Inhibition of pancreatic cancer via LPAR4 receptor with a de novo drug complex design using theoretical organic chemistry: Comprehensive molecular docking, molecular dynamics. Journal of Research in Pharmacy 28 4 1033–1040.

IEEE

[1]S. Agar, Y. Arasan, B. Akkurt, and E. Ulukaya, “Inhibition of pancreatic cancer via LPAR4 receptor with a de novo drug complex design using theoretical organic chemistry: Comprehensive molecular docking, molecular dynamics”, J. Res. Pharm., vol. 28, no. 4, pp. 1033–1040, July 2025, [Online]. Available: https://izlik.org/JA64AR56SY

ISNAD

Agar, Soykan - Arasan, Yaren - Akkurt, Barbaros - Ulukaya, Engin. “Inhibition of Pancreatic Cancer via LPAR4 Receptor With a de Novo Drug Complex Design Using Theoretical Organic Chemistry: Comprehensive Molecular Docking, Molecular Dynamics”. Journal of Research in Pharmacy 28/4 (July 1, 2025): 1033-1040. https://izlik.org/JA64AR56SY.

JAMA

1.Agar S, Arasan Y, Akkurt B, Ulukaya E. Inhibition of pancreatic cancer via LPAR4 receptor with a de novo drug complex design using theoretical organic chemistry: Comprehensive molecular docking, molecular dynamics. J. Res. Pharm. 2025;28:1033–1040.

MLA

Agar, Soykan, et al. “Inhibition of Pancreatic Cancer via LPAR4 Receptor With a de Novo Drug Complex Design Using Theoretical Organic Chemistry: Comprehensive Molecular Docking, Molecular Dynamics”. Journal of Research in Pharmacy, vol. 28, no. 4, July 2025, pp. 1033-40, https://izlik.org/JA64AR56SY.

Vancouver

1.Soykan Agar, Yaren Arasan, Barbaros Akkurt, Engin Ulukaya. Inhibition of pancreatic cancer via LPAR4 receptor with a de novo drug complex design using theoretical organic chemistry: Comprehensive molecular docking, molecular dynamics. J. Res. Pharm. [Internet]. 2025 Jul. 1;28(4):1033-40. Available from: https://izlik.org/JA64AR56SY