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 Articles in Press
Inhibition of pancreatic cancer via LPAR4 receptor with a de novo drug complex design using theoretical organic chemistry: Comprehensive molecular docking, molecular dynamics
Soykan AGAR1,Yaren ARASAN3,Barbaros AKKURT2,Engin ULUKAYA3
1Faculty of Pharmacy, Kocaeli Health and Technology University, Kocaeli, Turkey
2Faculty of Science and Letters, Istanbul Technical University, 34469 Istanbul, Turkey
3Molecular Cancer Research Center (ISUMKAM), Istinye University, 34010 Istanbul, Turkey 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
Marmara University