Editor-in-Chief
Hatice Kübra Elçioğlu
Vice Editors
Levent Kabasakal
Esra Tatar
Online ISSN
2630-6344
Publisher
Marmara University
Frequency
Bimonthly (Six issues / year)
Abbreviation
J.Res.Pharm.
Former Name
Marmara Pharmaceutical Journal
Journal of Research in Pharmacy
2024 , Vol 28 , Issue 4
Inhibition of pancreatic cancer via LPAR4 receptor with a de novo drug complex design using theoretical organic chemistry: Comprehensive molecular docking, molecular dynamics
1Faculty of Pharmacy, Kocaeli Health and Technology University, Kocaeli, Turkey2Faculty of Science and Letters, Istanbul Technical University, 34469 Istanbul, Turkey
3Molecular Cancer Research Center (ISUMKAM), Istinye University, 34010 Istanbul, Turkey DOI : 10.29228/jrp.785 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