title: Development of 3D-QSAR combination approach for discovering and analysing neuraminidase inhibitors in silico.
abstract: Zanamivir and Oseltamivir are both sialic acid analog inhibitors of Neuraminidase (NA), which is an important target in influenza A virus treatment. Quantitative Structure-Activity Relationships (QSAR) is a common computational method for correlating the structural properties of compounds (or inhibitors) with their biological activities. The pharmcophore model easily and quickly recognises related inhibitors and also fits the binding site interaction features of a protein structure. The Comparative Molecular Similarity Index Analysis (CoMSIA) model easily optimises molecular structures and describes the limit range of molecule weights. This study proposes a combination approach that integrates these two models based on the same training set inhibitors in order to screen and optimize NA inhibitor candidates during drug design.
authors.forename: Chun-Yuan
authors.initials: CY
authors.lastname: Lin
authors.forename: Hsiao-Chieh
authors.initials: HC
authors.lastname: Chi
authors.forename: Kuei-Chung
authors.initials: KC
authors.lastname: Shih
authors.forename: Jiayi
authors.initials: J
authors.lastname: Zhou
authors.forename: Nai-Wan
authors.initials: NW
authors.lastname: Hsiao
authors.forename: Chuan-Yi
authors.initials: CY
authors.lastname: Tang
mesh_terms: D000465:Algorithms; D001665:Binding Sites; D019295:Computational Biology / Q000379:methods; D015195:Drug Design; D006801:Humans; D007251:Influenza, Human / Q000188:drug therapy*; D020128:Inhibitory Concentration 50; D016018:Least-Squares Analysis; D008958:Models, Molecular; D019158:N-Acetylneuraminic Acid / Q000737:chemistry; D009439:Neuraminidase / Q000037:antagonists & inhibitors*; D053139:Oseltamivir / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D012984:Software; D013678:Technology, Pharmaceutical / Q000379:methods; D053243:Zanamivir / Q000737:chemistry*
chemical_list: D053139:Oseltamivir; D009439:Neuraminidase; D019158:N-Acetylneuraminic Acid; D053243:Zanamivir