title: Molecular docking, 3D-QSAR studies, and in silico ADME prediction of p-aminosalicylic acid derivatives as neuraminidase inhibitors.
abstract: Neuraminidase (NA) is a major glycoprotein of influenza virus which is essential for viral infection. It offers a potential target for antiviral drug design and discovery. To develop novel potent neuraminidase inhibitors (NAI), Surflex-Dock was employed to dock 40 hydrophobic p-aminosalicylic acid derivatives into the active site of NA. The 3D-quantitative structure-activity relationship studies involving comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were carried out on 40 molecules. Both CoMFA (q(2) = 0.628, r(2) = 0.697) and CoMSIA (q(2) = 0.746, r(2) = 0.816) gave reasonable results. A preliminary pharmacokinetic profile of these NAI was also performed on the basis of Volsurf predictions. The results obtained from this study will be useful in the design of novel potent NAI.
authors.affiliation: College of Medicine, Xi'an Jiaotong University, Xi'an, Shaanxi Province 710061, China. zhj8623@mail.xjtu.edu.cn
authors.forename: Jie
authors.initials: J
authors.lastname: Zhang
authors.forename: Yuanyuan
authors.initials: Y
authors.lastname: Shan
authors.forename: Xiaoyan
authors.initials: X
authors.lastname: Pan
authors.forename: Chen
authors.initials: C
authors.lastname: Wang
authors.forename: Wenfang
authors.initials: W
authors.lastname: Xu
authors.forename: Langchong
authors.initials: L
authors.lastname: He
mesh_terms: D010131:Aminosalicylic Acid / Q000737:chemistry* / Q000494:pharmacology*; D000818:Animals; D000998:Antiviral Agents / Q000737:chemistry* / Q000494:pharmacology*; D015195:Drug Design; D006801:Humans; D007251:Influenza, Human / Q000188:drug therapy / Q000821:virology; D029524:Betainfluenzavirus / Q000187:drug effects / Q000201:enzymology*; D008958:Models, Molecular; D009439:Neuraminidase / Q000037:antagonists & inhibitors* / Q000378:metabolism; D009976:Orthomyxoviridae Infections / Q000188:drug therapy / Q000821:virology*; D011485:Protein Binding; D021281:Quantitative Structure-Activity Relationship
chemical_list: D000998:Antiviral Agents; D010131:Aminosalicylic Acid; D009439:Neuraminidase