Yeni Bir NHC Tuzunun ve Palladyum-PEPPSI Kompleksinin Sentezi, Karakterizasyonu ve Moleküler Doking Analizi

Year 2023, Volume: 13 Issue: 1, 15 - 23, 30.06.2023

Neslihan Şahin , Elvan Üstün

https://doi.org/10.54370/ordubtd.1206005

Abstract

PEPPSI tipi Pd kompleksleri son yıllarda geniş uygulama alanına sahiptir. Serum albümini oleik ve linoleik asitler, nitrik oksit, vitamin B6, tiroid gibi çok önemli molekülleri ve pek çok ilacı taşır. Bu çalışmada, yeni NHC molekülü ve onun Pd-PEPPSI kompleksi sentezlendi ve karakterize edildi. Hem ligand hem de kompleks, DFT tabanlı hesaplama yöntemleriyle optimize edildi. Moleküllerin HSA ile bağlanma özellikleri moleküler doking yöntemleri ile analiz edildi. NHC tuzu için -8.04 kcal/mol bağlanma afinitesi ve 1.29 uM inhibisyon sabiti belirlenirken, Pd-PEPPSI kompleksi için bağlanma afinitesi -7.04 kcal/mol ve inhibisyon sabiti 6.92 uM olarak hesaplandı.

Keywords

Moleküler Doking, N-heterosiklik karben, DFT, PEPPSI, benzimidazol

Synthesis, Characterization, and Molecular Docking Analysis of A Novel NHC Salt and Its Palladium-PEPPSI Complex

Abstract

PEPPSI type Pd complexes have wide applications in recent years. Serum albumin carries very important molecules such as oleic and linoleic acids, nitric oxide, vitamin B6, thyroid and so do many drugs. In this study, a novel NHC molecule and its Pd-PEPPSI complex were synthesized and characterized. Both the ligand and the complex were optimized by DFT-based calculation methods. The binding properties of the molecules with HSA were analyzed by molecular docking methods. Binding affinity of -8.04 kcal/mol and inhibition constant of 1.29 µM were determined for NHC salt while the binding affinity was calculated as -7.04 kcal/mol and the inhibition constant as 6.92 µM for Pd-PEPPSI complex.

Keywords

N-heterocyclic carbene, Molecular Docking, DFT, PEPPSI, benzimidazole

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