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

Authors : Mustafa ERGÜL, Koray SAYIN, Hilmi ATASEVEN

Pages : 1-12

Doi:10.33435/tcandtc.814554

View : 33 | Download : 13

Publication Date : 2021-06-15

Article Type : Research Paper

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+Ginsert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(5);, insert ignore into journalissuearticles values(12); and insert ignore into journalissuearticles values(20); were found as the better ones than those of compound insert ignore into journalissuearticles values(1); and insert ignore into journalissuearticles values(2);. Drug likeness studies were performed via pharmacological ADME insert ignore into journalissuearticles values(absorption, distribution, metabolism, and excretion); properties estimation and the drug properties of insert ignore into journalissuearticles values(5); and insert ignore into journalissuearticles values(12); were found as the better than those of compound insert ignore into journalissuearticles values(1);, insert ignore into journalissuearticles values(2); and insert ignore into journalissuearticles values(20);.
Keywords : HSP70 Inhibitors, Drug Design, Molecular Dynamics, Molecular Docking, ADME Analyses

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