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Dergiler / Turkish Computational and Theoretical Chemistry / 2021 / Cilt: 5 - Sayı: 1

2-Phenylethyne-1-Sulfonamide Derivatives as New Drugs Candidates for Heat Shock Protein 70 and Doublecortin-like Kinase

Mustafa ERGÜL
Koray SAYIN
Hilmi ATASEVEN
Sayfa
1–12
Yayın Tarihi
2021-06-15
DOI
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Yapay Zeka Hızlı Bakış & Çıkarımlar

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⚡ TL;DR(1 Cümlede Hızlı Çıkarım)

Drug likeness studies were performed via pharmacological ADME (absorption, distribution, metabolism, and excretion) properties estimation and the drug properties of (5) and (12) were found as the better than those of compound (1), (2) and (20).

📌 3 Maddede Bu Makale

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Amaç & Hipotez:Under physiological conditions HSP70 plays crucial roles in protein homeostasis.
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Temel Bulgular & Veri:This protein is overexpressed in many types of cancer cells and increased levels of HSP70 is closely associated with tumorigenesis and poor clinical outcomes.
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Sonuç & Katkı:Drug likeness studies were performed via pharmacological ADME (absorption, distribution, metabolism, and excretion) properties estimation and the drug properties of (5) and (12) were found as the better than those of compound (1), (2) and (20).
🔬Tür:Araştırma Makalesi
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:HSP70 Inhibitors · Drug Design · Molecular Dynamics

Abstract

Under physiological conditions HSP70 plays crucial roles in protein homeostasis. This protein is overexpressed in many types of cancer cells and increased levels of HSP70 is closely associated with tumorigenesis and poor clinical outcomes. The present study was designed to evaluate in silico assessment of newly designed 30 different 2-Phenylethyne-1-Sulfonamide derivatives potential heat shock protein 70 inhibitors. The mentioned structures were optimized at B3LYP/6-31+G(d,p) level in water and active sites of them are determined. Then, molecular docking calculations were done between the related structures and 4PO2 and 5JZN. It is found that compound (5), (12) and (20) were found as the better ones than those of compound (1) and (2). Drug likeness studies were performed via pharmacological ADME (absorption, distribution, metabolism, and excretion) properties estimation and the drug properties of (5) and (12) were found as the better than those of compound (1), (2) and (20).

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Bu Makaleye Atıf Yap

ERGÜL, M., SAYIN, K., ATASEVEN, H. (2021). 2-Phenylethyne-1-Sulfonamide Derivatives as New Drugs Candidates for Heat Shock Protein 70 and Doublecortin-like Kinase. Turkish Computational and Theoretical Chemistry, Cilt: 5 - Sayı: 1, 1–12. https://ajindex.com/articles/808149

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Kaynakça (14)

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