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Pregled bibliografske jedinice broj: 945360

QSAR analysis of antitumor activity of new quinoline-arylamidine hybrids


Rastija, Vesna
QSAR analysis of antitumor activity of new quinoline-arylamidine hybrids // 2nd World Congress and Expo Biotechnology and Bioengineering, abstract book
Dubai: BioCore Group, 2018. str. 61-61 (poster, međunarodna recenzija, sažetak, znanstveni)


CROSBI ID: 945360 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

Naslov
QSAR analysis of antitumor activity of new quinoline-arylamidine hybrids

Autori
Rastija, Vesna

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
2nd World Congress and Expo Biotechnology and Bioengineering, abstract book / - Dubai : BioCore Group, 2018, 61-61

Skup
2nd World Congress and Expo Biotechnology and Bioengineering

Mjesto i datum
Dubai, Ujedinjeni Arapski Emirati, 25-27.06.18

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
QSAR ; antitumor activity ; hybrid molecules

Sažetak
The discovery of new and more potent antitumor molecules that act simultaneously on multiple targets is one of the most active fields of research in chemotherapy. The use of methodologies based on cheminformatics, including Quantitative-Structure–Activity Relationship (QSAR) techniques play important role in pharmaceutical design of more efficient antitumor drugs. Also, QSAR analysis is a practical tool for prediction of antitumor activity of new and untested antioxidant. New hybrid molecules with 7-chloroquinoline and arylamidine moieties have been the most effective compounds against leukemia cell lines (K562 and Raji). Antitumor activity was modelled using mono-dimensional (1D), to three- dimensional molecular (3D) descriptors. In order to find a thriving QSAR models for antitumor activities, genetic algorithm- multilinear regression (GA-MLR) was used. The best obtained QSAR models include the following group of descriptors: RDF (Radial Distribution Function) ; GETAWAY (Geometry, Topology, and Atom-Weights AssemblY) descriptors, electronic charge, and information indices. Obtained QSAR models relieved in elucidation of important physicochemical and structural requirements for this biological activity. Highly potent molecules should have increased: three- dimensional distribution of mass in molecules calculated at the radius of 110 Å, atomic distribution at neighbourhood symmetry of 1- order, electric dipole moment along X-axis, as well as more atoms higher electronegativity distributed at the topological distance 3. Based on the conclusions given in the QSAR analysis, a new compounds with possible great antitumor activity were proposed and predicted by means of obtained QSAR models, giving a guidance for further synthesis of new effective quinoline-arylamidine hybrid molecules.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Farmacija



POVEZANOST RADA


Ustanove
Fakultet agrobiotehničkih znanosti Osijek

Profili:

Avatar Url Vesna Rastija (autor)

Citiraj ovu publikaciju

Rastija, Vesna
QSAR analysis of antitumor activity of new quinoline-arylamidine hybrids // 2nd World Congress and Expo Biotechnology and Bioengineering, abstract book
Dubai: BioCore Group, 2018. str. 61-61 (poster, međunarodna recenzija, sažetak, znanstveni)
Rastija, V. (2018) QSAR analysis of antitumor activity of new quinoline-arylamidine hybrids. U: 2nd World Congress and Expo Biotechnology and Bioengineering, abstract book.
@article{article, author = {Rastija, V.}, year = {2018}, pages = {61-61}, keywords = {QSAR, antitumor activity, hybrid molecules}, title = {QSAR analysis of antitumor activity of new quinoline-arylamidine hybrids}, keyword = {QSAR, antitumor activity, hybrid molecules}, publisher = {BioCore Group}, publisherplace = {Dubai, Ujedinjeni Arapski Emirati} }




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