title: QSAR study of curcumine derivatives as HIV-1 integrase inhibitors.
abstract: A QSAR study was performed on curcumine derivatives as HIV-1 integrase inhibitors using multiple linear regression. The statistically significant model was developed with squared correlation coefficients (r(2)) 0.891 and cross validated r(2) (r(2) cv) 0.825. The developed model revealed that electronic, shape, size, geometry, substitution's information and hydrophilicity were important atomic properties for determining the inhibitory activity of these molecules. The model was also tested successfully for external validation (r(2) pred = 0.849) as well as Tropsha's test for model predictability. Furthermore, the domain analysis was carried out to evaluate the prediction reliability of external set molecules. The model was statistically robust and had good predictive power which can be successfully utilized for screening of new molecules.
authors.affiliation: Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research, S.A.S. Nagar, Punjab, India.
authors.forename: Pawan
authors.initials: P
authors.lastname: Gupta
authors.forename: Anju
authors.initials: A
authors.lastname: Sharma
authors.forename: Prabha
authors.initials: P
authors.lastname: Garg
authors.forename: Nilanjan
authors.initials: N
authors.lastname: Roy
mesh_terms: D003474:Curcumin / Q000031:analogs & derivatives* / Q000494:pharmacology*; D015658:HIV Infections / Q000188:drug therapy / Q000821:virology; D019427:HIV Integrase / Q000378:metabolism; D019428:HIV Integrase Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D015497:HIV-1 / Q000187:drug effects / Q000201:enzymology*; D006801:Humans; D015233:Models, Statistical; D021281:Quantitative Structure-Activity Relationship
chemical_list: D019428:HIV Integrase Inhibitors; D019427:HIV Integrase; D003474:Curcumin; C514801:p31 integrase protein, Human immunodeficiency virus 1