Exploring three-dimensional quantitative structural activity relationship (3D-QSAR) analysis of SCH 66336 (Sarasar) analogues of farnesyltransferase inhibitors.
3D-QSAR analysis of a set of 37 analogues of SCH 66336 (Sarasar) was performed by most widely used computational tool, molecular field analysis (MFA) to investigate the substitutional requirements for the favorable receptor-drug interaction and to derive a predictive model that may be used for the designing of a novel farnesyltransferase inhibitors (FTIs). Regression analysis was carried out using genetic partial least squares (G/PLS) method. A highly predictive and statistically significant model was generated. The predictive ability of the model developed was assessed using a test set of six compounds (r(2)(pred) as high as 0.791). The analyzed MFA model has demonstrated a good fit, having r(2) value of 0.967 and cross-validated coefficient r(2)(cv) value as 0.921.
Equbal
Tabish
T
Department of Pharmaceutical Science and Drug Research, Punjabi University, Patiala, Punjab 147-002, India.
Silakari
Om
O
Ravikumar
Muttineni
M
D004353:Drug Evaluation, Preclinical; D051231:Farnesyltranstransferase / Q000037:antagonists & inhibitors* / Q000378:metabolism; D016018:Least-Squares Analysis; D008958:Models, Molecular; D008968:Molecular Conformation; D010880:Piperidines / Q000138:chemical synthesis* / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology*; D011725:Pyridines / Q000138:chemical synthesis* / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology*; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis; D015203:Reproducibility of Results; D003986:Dibenzocycloheptenes
D051231:Farnesyltranstransferase; D010880:Piperidines; D011725:Pyridines; C115354:lonafarnib; D003986:Dibenzocycloheptenes