Pojedinosti o zapisu

Prediction of Anti-Inflammatory Activity of N-Arylanthranilic Acids: Computational Approach Using Refined Zagreb Indices

Hrčak - Portal znanstvenih časopisa Republike Hrvatske

Vidi informacije o repozitoriju  Pogledaj original
 
Polje Vrijednost
 
Naslov Prediction of Anti-Inflammatory Activity of N-Arylanthranilic Acids: Computational Approach Using Refined Zagreb Indices
Predviđanje protuupalnoga djelovanja N-arilantranilnih kiselina: Računski pristup temeljen na poboljšanim Zagreba~kim indeksima
 
Autor Bajaj, Sanjay
Sambi, S. Singh
Madan, Anil Kumar
 
Tema topological index; Zagreb indices; N-arylanthranilic acids; anti-inflammatory agents; Zagreb topochemical indices
 
Opis Zagreb indices M1 and M2 have been refined to significantly reduce their degeneracy. The refined indices are sensitive to both the presence as well as relative position of the heteroatoms and have been termed as Zagreb topochemical indices M1 c and M2 c. The discriminating power of M1 c and M2 c was investigated and compared with that of Zagreb indices M1 and M2. Both M1 c and M2 c exhibited much lower degeneracy without compromising with the discriminating power of M1 and M2. Relationship between the anti-inflammatory activity of N-arylanthranilic acids and Zagreb indices and Zagreb topochemical indices was investigated. The values of all the four indices for each of the 112 compounds were calculated using an in-house computer program. The resulting data was analyzed and suitable models were developed after identification of the active ranges. Subsequently, biological activity was assigned to each of the compounds using these models, which was then compared with the reported anti-inflammatory activity. High accuracy of prediction was obtained using models based upon Zagreb indices and Zagreb topochemical indices.
Zagrebački indeksi M1 i M2 poboljšani su s ciljem smanjivanja njihove degeneracije. Poboljšani Zagrebački indeksi osjetljivi su na prisutnost i relativni položaj heteroatoma u molekuli. Nazvani su Zagrebački topokemijski indeksi i označeni su s M1 c i M2 c. Ispitan je diskriminatorski potencijal ovih indeksa i uspoređen s onim koji pokazuju izvorni Zagrebački indeksi. Oba poboljšana Zagrebačka indeksa, M1 c i M2 c, pokazuju znatno nižu degeneraciju od izvornih Zagrebačkih indeksa M1 i M2. Ispitane su relacije između protuupalnoga djelovanja N-arilantranilnih kiselina i izvornih Zagrebačkih indeksa i topokemijskih Zagrebačkih indeksa. Vrijednosti indeksa za 112 N-arilantranilnih kiselina izračunane su vlastitim programom. Dobiveni su vrlo točni modeli odnosa protuupalnoga djelovanja tih kiselina i njihovih strukturnih parametera izraženih pomoću obiju vrsta Zagrebačkih indeksa, ali je prednost na strani topokemijskih Zagrebačkih indeksa zbog njihove niske degeneracije.
 
Izdavač Croatian Chemical Society
 
Datum 2005-06-15
 
Vrsta resursa text
 
Format (na primjer PDF) pdf
 
Identifikator http://hrcak.srce.hr/7
http://hrcak.srce.hr/file/7
 
Izvor Croatica Chemica Acta (cca@chem.pmf.hr); Vol.78 No.2; ISSN 0011-1643 (Print); ISSN 1334-417X (Online)
 
Jezik en
 
Prava Parts of the contents of Croat. Chem. Acta (e. g. figures or tables) may be reproduced without prior permission, provided reference is made to their source.