Klinische und medizinische Biochemie

Abstrakt

Quantitative Structure Activity Relationship and Molecular Docking Studies on a Series of Thiourea and Thiazolidine-4-Carboxylic Acid Analogues as Potent Neuraminidase Inhibitors

Abha Shrivastava, Basheerulla Shaik, Manish Rao Ambedkar, Vijay K Agrawal

Neuraminidase inhibitors are a type of medication that inhibits the neuraminidase enzyme. They are type of antiviral medication that is often used to treat influenza. In this paper we have taken 53 compounds which are derivatives of thiourea and thiazolidine-4-carboxylic acid derivatives. We modelled the pIC₅₀ activity using RDF115p, E2s, R1i parameters. The excellent value of r²=0.725 shows that following model is best suitable. We also performed docking study and the best docking score is -28.1891, and the best predicted activity is 8.36.