title: Topochemical model for prediction of anti-HIV activity of HEPT analogs.
abstract: The relationship between the superadjacency topochemical index and the anti-HIV activity of HEPT analogs has been investigated in the present study. The values of superadjacency topochemical index of all the analogs involved in the data set were calculated using an in-house computer program. Resulting data were analyzed and a suitable model was developed after identification of the active range. Subsequently, a computed biological activity was assigned to each of the compounds involved in the dataset, which was then compared with the reported anti-HIV activity. Accuracy of prediction was found to be 88% using the said model. The predictive ability of the model indicates that this model can be used for predicting the anti-HIV activity of the compounds prior to synthesis and may prove to be highly beneficial for providing lead structures for development of potent anti-HIV agents.
authors.affiliation: School of Chemical Technology, GGS Indraprastha University, Delhi 110006, India.
authors.forename: Sanjay
authors.initials: S
authors.lastname: Bajaj
authors.forename: S S
authors.initials: SS
authors.lastname: Sambi
authors.forename: A K
authors.initials: AK
authors.lastname: Madan
mesh_terms: D019380:Anti-HIV Agents / Q000737:chemistry* / Q000494:pharmacology; D003198:Computer Simulation; D016208:Databases, Factual; D005419:Flavonoids / Q000737:chemistry* / Q000494:pharmacology; D008956:Models, Chemical; D011237:Predictive Value of Tests; D013329:Structure-Activity Relationship; D013941:Thymine / Q000031:analogs & derivatives* / Q000737:chemistry* / Q000494:pharmacology
chemical_list: D019380:Anti-HIV Agents; D005419:Flavonoids; C059294:3,3',4',5,6,7,8-heptamethoxyflavone; C061818:1-((2-hydroxyethoxy)methyl)-6-(phenylthio)thymine; D013941:Thymine