tetano
Editor, Senior Moderator
Comb Chem High Throughput Screen. 2014 Dec 7. [Epub ahead of print]
Computational Insights Into the Inhibition of Influenza Viruses by Rupestonic Acid Derivatives: Pharmacophore Modeling, 3D-QSAR, CoMFA and COMSIA Studies.
Muthusamy K1, Kirubakaran P, Krishnasamy G, Than RR.
Author information
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 is more significant with R?=0.9204, Q?=0.917 for H1N1, R?=0.8911, Q?=0.8905 for H3N2 and R?=0.8385, Q?=0.7043 for Influenza B virus. The 3D-QSAR results provide an invaluable insight into structure activity correlation and it shows that the hydrophobic regions are crucial for the inhibitory activity. CoMFA and COMSIA validation have been done by leave one out and no validation methods.
PMID:
25483013
[PubMed - as supplied by publisher]
http://www.ncbi.nlm.nih.gov/pubmed/25483013
Computational Insights Into the Inhibition of Influenza Viruses by Rupestonic Acid Derivatives: Pharmacophore Modeling, 3D-QSAR, CoMFA and COMSIA Studies.
Muthusamy K1, Kirubakaran P, Krishnasamy G, Than RR.
Author information
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 is more significant with R?=0.9204, Q?=0.917 for H1N1, R?=0.8911, Q?=0.8905 for H3N2 and R?=0.8385, Q?=0.7043 for Influenza B virus. The 3D-QSAR results provide an invaluable insight into structure activity correlation and it shows that the hydrophobic regions are crucial for the inhibitory activity. CoMFA and COMSIA validation have been done by leave one out and no validation methods.
PMID:
25483013
[PubMed - as supplied by publisher]
http://www.ncbi.nlm.nih.gov/pubmed/25483013