Development of CoMFA and CoMSIA models of cytotoxicity data of anti-HIV-1-phenylamino-1H-imidazole derivatives.
3D-QSAR models of 1-Phenylamino-1H-imidazole derivatives with cytotoxic potential have been developed using CoMFA and CoMSIA. Models were built keeping both 10% and 25% of molecules in test set. The Database and Field-Fit alignments were used for CoMFA model development. The best QSAR model was obtained from CoMFA analysis using Database alignment and employing 25% molecules in the test set (r(pred)(2) of 0.91 and r(m)(2) of 0.652). Database alignment with different fields such as Steric (S), Electrostatic (E), Acceptor (A), Donor (D) and Hydrophobic (H) was employed for CoMSIA model development. The best CoMSIA model was obtained by using the SHE fields and employing 25% molecules in the test set (r(pred)(2) of 0.789 and r(m)(2) of 0.410).
Basu
Arijit
A
Department of Pharmaceutical Sciences, Birla Institute of Technology, Mesra 835 215, Ranchi, India. arijit4uin@gmail.com
Jasu
Kalsariya
K
Jayaprakash
Venkatesan
V
Mishra
Nibha
N
Ojha
P
P
Bhattacharya
S
S
D000465:Algorithms; D000814:Aniline Compounds / Q000737:chemistry* / Q000494:pharmacology; D019380:Anti-HIV Agents / Q000737:chemistry* / Q000494:pharmacology / Q000633:toxicity*; D003198:Computer Simulation; D016208:Databases, Factual; D007093:Imidazoles / Q000737:chemistry* / Q000494:pharmacology; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship; D013237:Stereoisomerism
D000814:Aniline Compounds; D019380:Anti-HIV Agents; D007093:Imidazoles