Inhibition of pancreatic cancer via LPAR4 receptor with a de novo drug complex design using theoretical organic chemistry: Comprehensive molecular docking, molecular dynamics
Yükleniyor...
Tarih
2024
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Marmara University
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
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. © 2024 Marmara University Press.
Açıklama
Anahtar Kelimeler
Ascorbic Acid, In Silico Drug Design and Repurposing, LPAR4, Molecular Docking, Molecular Dynamics, Pancreatic Cancer, Quercetin, Vitamin C
Kaynak
Journal of Research in Pharmacy
WoS Q Değeri
Q4
Scopus Q Değeri
Q3
Cilt
28
Sayı
4
Künye
AGAR, S., ARASAN, Y., AKKURT, B., & ULUKAYA, E. (2024). 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).
