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

Year 2024, Volume: 28 Issue: 4, 1033 - 1040, 28.06.2025

Soykan Agar , Yaren Arasan Barbaros Akkurt , Engin Ulukaya

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

Pancreatic Cancer LPAR4 Quercetin Ascorbic Acid Vitamin C Molecular Docking Molecular Dynamics in silico drug design and repurposing.

References

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There are 30 citations in total.

Details

Primary Language English
Subjects Pharmaceutical Chemistry
Journal Section Articles
Authors

Soykan Agar 0000-0002-9870-6882

Yaren Arasan 0009-0007-4562-8925

Barbaros Akkurt 0000-0003-4066-3004

Engin Ulukaya 0000-0003-4875-5472

Publication Date June 28, 2025
Submission Date January 24, 2024
Acceptance Date February 22, 2024
Published in Issue Year 2024 Volume: 28 Issue: 4

Cite

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.
AMA 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. July 2025;28(4):1033-1040.
Chicago Agar, Soykan, Yaren Arasan, Barbaros Akkurt, and 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”. Journal of Research in Pharmacy 28, no. 4 (July 2025): 1033-40.
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 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, 2025.
ISNAD 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 28/4 (July 2025), 1033-1040.
JAMA 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, 2025, pp. 1033-40.
Vancouver 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):1033-40.