title: Computational insights into the inhibition of influenza viruses by rupestonic acid derivatives: pharmacophore modeling, 3D-QSAR, CoMFA and COMSIA studies.
abstract: The pharmacophore modeling and 3D-QSAR studies were performed on a series of amino alkyl rupestonates (Rupestonic Acid) derivatives reported for H1N1, H3N2 and Influenza B virus, NA inhibition. In order to improve the efficacy of amino alkyl rupestonates derivatives, a four point pharmacophore model with one acceptor and three hydrophobic regions was developed. Furthermore, the 3D-QSAR model was generated based on the pharmacophore hypothesis (AHHH) for each subtype. The hypothesis was more significant with R(2)=0.9204, Q(2)=0.917 for H1N1, R(2)=0.8911, Q(2)=0.8905 for H3N2 and R(2)=0.8385, Q(2)=0.7043 for Influenza B virus. The 3D-QSAR results provided an invaluable insight into structure activity correlation and it was shown that the hydrophobic regions were crucial for inhibitory activity. CoMFA and COMSIA validation had been done by leave one out and no validation methods.
authors.forename: Karthikeyan
authors.initials: K
authors.lastname: Muthusamy
authors.forename: Palani
authors.initials: P
authors.lastname: Kirubakaran
authors.forename: Gopinath
authors.initials: G
authors.lastname: Krishnasamy
authors.affiliation: Department of Bioinformatics, Room No. 409, Science Block, Alagappa University, Karaikudi, Tamil Nadu - 630004, India. mkbioinformatics@gmail.com.
authors.forename: Raja Rajeshwari
authors.initials: RR
authors.lastname: Thanashankar
mesh_terms: D000998:Antiviral Agents / Q000737:chemistry* / Q000494:pharmacology*; D052176:Azulenes / Q000737:chemistry* / Q000494:pharmacology*; D006801:Humans; D053118:Influenza A Virus, H1N1 Subtype / Q000187:drug effects*; D053122:Influenza A Virus, H3N2 Subtype / Q000187:drug effects*; D007251:Influenza, Human / Q000188:drug therapy; D029524:Betainfluenzavirus / Q000187:drug effects*; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D012717:Sesquiterpenes / Q000737:chemistry* / Q000494:pharmacology*
chemical_list: D000998:Antiviral Agents; D052176:Azulenes; D012717:Sesquiterpenes; C057488:rupestonic acid