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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 // Knjiga sažetaka 25. hrvatski skup kemičara i kemijskih inženjera / Šantić, Ana ; Đaković, Marijana (ur.).
Zagreb, 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
Knjiga sažetaka 25. hrvatski skup kemičara i kemijskih inženjera / Šantić, Ana ; Đaković, Marijana - Zagreb, 2017, 122-122

Skup
25. hrvatski skup kemičara i kemijskih inženjera

Mjesto i datum
Poreč, Hrvatska, 19.-22.4.2017

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)

Citiraj ovu publikaciju

Rastija, Vesna; Masand, Vijay H.
Advances in QSAR analysis of anti-trypanosomal activity // Knjiga sažetaka 25. hrvatski skup kemičara i kemijskih inženjera / Šantić, Ana ; Đaković, Marijana (ur.).
Zagreb, 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.)Knjiga sažetaka 25. hrvatski skup kemičara i kemijskih inženjera.
@article{article, year = {2017}, pages = {122-122}, keywords = {QSAR, anti-trypanosomal activity}, title = {Advances in QSAR analysis of anti-trypanosomal activity}, keyword = {QSAR, anti-trypanosomal activity}, publisherplace = {Pore\v{c}, Hrvatska} }




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