Investigation on Quantitative Structure Activity Relationships of a Series of Inducible Nitric Oxide.
A series of 2-dihydro-4-quinazolin with potent highly selective inhibitors of inducible nitric oxide synthase activities was subjected to quantitative structure activity relationships (QSAR) analysis. Statistically significant equations with high correlation coefficient (r2= 0.8219) were developed. The k-nearest neighbor model has showed good cross-validated correlation coefficient and external validation values of 0.7866 and 0.7133, respectively. The selected electrostatic field descriptors the presence of blue ball around R1 and R4 in the quinazolinamine moiety showed electronegative groups favorable for nitric oxide synthase activity. The QSAR models may lead to the structural requirements of inducible nitric oxide compounds and help in the design of new compounds.
School of Pharmacy, Devi Ahilya Vishwavidylaya, Takshila Campus, Ring Road, Indore, MP, 452001, India. mukesh2206@rediffmail.com.
Mukesh C
MC
Sharma
Department of Chemistry, Chodhary Dilip Singh Kanya Mahavidyalya, Bhind, MP, 477001, India. drsmita.sharma@rediffmail.com.
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Sharma
D000465:Algorithms; D016018:Least-Squares Analysis; D009569:Nitric Oxide / Q000032:analysis*; D019001:Nitric Oxide Synthase / Q000737:chemistry* / Q000378:metabolism*; D021281:Quantitative Structure-Activity Relationship
D009569:Nitric Oxide; D019001:Nitric Oxide Synthase
Genetic algorithm (GA); Nitric oxide synthase; Partial least square (PLS); QSAR; Quinazolinamines; k-Nearest neighbor