title: 3D QSAR investigations on locomotor activity of 5-cyano-N1,6-disubstituted 2-thiouracil derivatives.
abstract: Three dimensional quantitative structure activity relationship (3D QSAR) investigations were carried out on a series of 5-cyano-N1,6-disubstituted 2-thiouracil derivatives for their locomotor activity. The structures of all compounds were built on a workspace of VlifeMDS3.5 molecular modeling software and 3D QSAR models were generated by applying a partial least square (PLS) linear regression analysis coupled with a stepwise variable selection method. Both derived models were found to be statistically significant in terms of regression and internal and external predictive ability (r(2) = 0.9414 and 0.8511, q(2) = 0.8582 and 0.6222, pred_r(2) = 0.5142 and 0.7917). The QSAR models indicated that both electrostatic and steric interaction energies were contributing significantly to locomotor activity of thiouracil derivatives.
authors.affiliation: Department of Pharmaceutical Chemistry, Government College of Pharmacy, Karad, Maharashtra, India.
authors.forename: B S
authors.initials: BS
authors.lastname: Kuchekar
authors.forename: Y V
authors.initials: YV
authors.lastname: Pore
mesh_terms: D016018:Least-Squares Analysis; D016014:Linear Models; D008958:Models, Molecular; D015394:Molecular Structure; D009043:Motor Activity; D021281:Quantitative Structure-Activity Relationship; D013889:Thiouracil
chemical_list: D013889:Thiouracil