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Pregled bibliografske jedinice broj: 873999

Advances in QSAR analysis of anti-trypanosomal activity


Rastija, Vesna; Masand, Vijay H.
Advances in QSAR analysis of anti-trypanosomal activity // 25. Hrvatski skup kemičara i kemijskih inženjera s međunarodnim sudjelovanjem ; 3. simpozij Vladimir Prelog : knjiga sažetaka = 25th Croatian Meeting of Chemist and Chemical Engineers with international participation. 3rd symposium “Vladimir Prelog” : Book of Abstracts / Šantić, Ana ; Đaković, Marijana (ur.).
Zagreb: Hrvatsko kemijsko društvo ; Hrvatsko društvo kemijskih inženjera i tehnologa, 2017. str. 122-122 (poster, međunarodna recenzija, sažetak, znanstveni)


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Naslov
Advances in QSAR analysis of anti-trypanosomal activity

Autori
Rastija, Vesna ; Masand, Vijay H.

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

Izvornik
25. Hrvatski skup kemičara i kemijskih inženjera s međunarodnim sudjelovanjem ; 3. simpozij Vladimir Prelog : knjiga sažetaka = 25th Croatian Meeting of Chemist and Chemical Engineers with international participation. 3rd symposium “Vladimir Prelog” : Book of Abstracts / Šantić, Ana ; Đaković, Marijana - Zagreb : Hrvatsko kemijsko društvo ; Hrvatsko društvo kemijskih inženjera i tehnologa, 2017, 122-122

ISBN
978-953-552327-7

Skup
25. Hrvatski skup kemičara i kemijskih inženjera s međunarodnim sudjelovanjem ; 3. simpozij Vladimir Prelog = 25th Croatian Meeting of Chemist and Chemical Engineers with international participation. 3rd symposium “Vladimir Prelog”

Mjesto i datum
Poreč, Hrvatska, 19.04.2017. - 22.04.2017

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
QSAR ; anti-trypanosomal activity

Sažetak
Trypanosomiasis, also known as sleeping sickness, is a vector-borne parasitic disease transmitted by tsetse fly (Glossina genus) and caused by kinetoplastid Trypanosoma. We have investigated quantitative structure–activity relationship (QSAR) of anti-trypanosomal activities of natural compounds polyphenols [1], as well as synthetic compounds: pyridyl benzamides, 3-(oxazolo [4, 5-b]pyridin-2- yl)anilides[2], and 6-arylpyrazine-2- carboxamides [3]. Anti-trypanosomal activity was modelled by using mono-dimensional (1D), to three-dimensional molecular (3D) descriptors. In order to find a thriving QSAR models for anti-trypanosomal activities, genetic algorithm-multilinear regression (GA-MLR) and artificial neural networks (ANN) were employed. The GA-MLR QSAR models have excellent statistical robustness with good external predictive ability. For the polyphenols, the obtained models displayed relevance of the frequency of occurrence of two oxygen atoms at topological distance, as well as stability of molecules. The most relevant structural features for the pyridyl benzamides is the presence of oxygen-halogen at a topological distance 6. Derivatives of 3-(oxazolo[4, 5- b]pyridin-2-yl)anilide with enhanced anti- trypanosomal activities should have furan ring and atoms at a topological distance of 7. Inhibitory activity of 6-arylpyrazine-2- carboxamides has correlation with the presence of N-sec-butylformamide and substituted benzene. The results obtained will be useful for further research of more effective plant- derived agents and future synthesized compounds against the Trypanosoma.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Farmacija



POVEZANOST RADA


Ustanove:
Fakultet agrobiotehničkih znanosti Osijek

Profili:

Avatar Url Vesna Rastija (autor)

Poveznice na cjeloviti tekst rada:

Pristup cjelovitom tekstu rada drive.google.com

Citiraj ovu publikaciju:

Rastija, Vesna; Masand, Vijay H.
Advances in QSAR analysis of anti-trypanosomal activity // 25. Hrvatski skup kemičara i kemijskih inženjera s međunarodnim sudjelovanjem ; 3. simpozij Vladimir Prelog : knjiga sažetaka = 25th Croatian Meeting of Chemist and Chemical Engineers with international participation. 3rd symposium “Vladimir Prelog” : Book of Abstracts / Šantić, Ana ; Đaković, Marijana (ur.).
Zagreb: Hrvatsko kemijsko društvo ; Hrvatsko društvo kemijskih inženjera i tehnologa, 2017. str. 122-122 (poster, međunarodna recenzija, sažetak, znanstveni)
Rastija, V. & Masand, V. (2017) Advances in QSAR analysis of anti-trypanosomal activity. U: Šantić, A. & Đaković, M. (ur.)25. Hrvatski skup kemičara i kemijskih inženjera s međunarodnim sudjelovanjem ; 3. simpozij Vladimir Prelog : knjiga sažetaka = 25th Croatian Meeting of Chemist and Chemical Engineers with international participation. 3rd symposium “Vladimir Prelog” : Book of Abstracts.
@article{article, author = {Rastija, Vesna and Masand, Vijay H.}, year = {2017}, pages = {122-122}, keywords = {QSAR, anti-trypanosomal activity}, isbn = {978-953-552327-7}, title = {Advances in QSAR analysis of anti-trypanosomal activity}, keyword = {QSAR, anti-trypanosomal activity}, publisher = {Hrvatsko kemijsko dru\v{s}tvo ; Hrvatsko dru\v{s}tvo kemijskih in\v{z}enjera i tehnologa}, publisherplace = {Pore\v{c}, Hrvatska} }
@article{article, author = {Rastija, Vesna and Masand, Vijay H.}, year = {2017}, pages = {122-122}, keywords = {QSAR, anti-trypanosomal activity}, isbn = {978-953-552327-7}, title = {Advances in QSAR analysis of anti-trypanosomal activity}, keyword = {QSAR, anti-trypanosomal activity}, publisher = {Hrvatsko kemijsko dru\v{s}tvo ; Hrvatsko dru\v{s}tvo kemijskih in\v{z}enjera i tehnologa}, publisherplace = {Pore\v{c}, Hrvatska} }




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