Naslov
Integrating GUSAR and QSAR analyses for anti- malarial activity of synthetic prodiginines against multi drug resistant strain

Autori
Mahajan, Devidas T. ; Masand, Vijay H. ; Patil, Komalsing N. ; Hadda Taibi, Ben ; Rastija, Vesna

Izvornik
Medicinal chemistry research (1054-2523) 22 (2013), 5; 2284-2292

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
GUSAR ; QSAR ; prodiginines ; antimalarial activity

Sažetak
In the present study, we have carried out extensive GUSAR and conventional 3D QSAR analyses of 49 synthetic prodiginines possessing moderate to high activities against multi drug resistant strain of Plasmodium falciparum. 2D and 3D descriptors, various statistical parameters viz. R2, R2adj, standard error, Y-randomization etc. were checked to build successful QSAR model. The best four parametric GA-MLR 3DQSAR model was found to have R2 train = 0.84 ; R2adj = 0.83. GUSAR analysis was performed to vindicate the QSAR results and get additional results. The consensus GUSAR model based on QNA descriptor is found to have R2 train = 0.80, and Q2 train = 0.76. The analyses reveal that certain groups/atoms like -F, benzylic -CH2- and - OCH3 play crucial role in deciding the anti- malarial activity of prodiginines. The analyses could be useful to improve the anti- malarial activity of these biologically privileged molecules.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA