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Physical Chemistry Research، جلد ۶، شماره ۱، صفحات ۲۰۸-۲۲۲
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عنوان انگلیسی Quantitative Structure Activity Relationship Analysis of Coumarins as Free Radical Scavengers by Genetic Function Algorithm
چکیده انگلیسی مقاله The antioxidant properties of coumarin derivatives using the 2,2ˈ -diphenyl-1- picrylhydrazyl (DPPH) radical scavenging assay were investigated by the application of Quantitative Structure Activity Relationship (QSAR) studies. The molecular structures were optimized and submitted for the generation of quantum chemical and molecular descriptors. Genetic Function Algorithm (GFA) was employed in model development. Also the applicability domain of the developed models were accessed by the leverage approach. The Variation Inflation Factor (VIF), Mean Effect (MF) and Degree of Contribution (DC) of these descriptors were estimated. Five predictive QSAR models were developed and subjected to various validation tests. The developed models gave highly encouraging results upon validation (R=0.938, R^2=0.879, Q^2=0.845, 〖R^2〗_pred=0.700 and cR_p^2= 0.832. This research indicates that the most crucial descriptors that influence the free radical scavenging activities and essential in the design of new set of the coumarin antioxidants are the HBDCount (hydrogen-bond donor count), AATS3e (Average Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities), and the MW (Molecular weight) descriptors.
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نویسندگان مقاله ikechukwu ogadimma alisi | ikechukwu ogadimma
department of applied chemistry, faculty of science, federal university dutsinma, katsina state, nigeria.

adamu uzairu |
department of chemistry, ahmadu bello university, zaria nigeria.

استفن eyije abechi | stephen eyije
department of chemistry, ahmadu bello university, zaria

سلیمان اولی ادریس | sulaiman ola
department of chemistry, ahmadu bello university, zaria.

نشانی اینترنتی http://www.physchemres.org/article_53162_eaf3f303521e6a9c10ba68563a95c590.pdf
فایل مقاله اشکال در دسترسی به فایل - ./files/site1/rds_journals/529/article-529-513184.pdf
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زبان مقاله منتشر شده en
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