Naslov
CoMSIA and POM analyses of anti-malarial activity of synthetic prodiginines

Autori
Mahajan, Devidas T. ; Masand, Vijay H. ; Patil, Komalsing N. ; Ben Hadda, Taibi ; Jawarkar, Rahul D. ; Thakur, Sumer D. ; Rastija, Vesna

Izvornik
Bioorganic & medicinal chemistry letters (0960-894X) 22 (2012), 14; 4827-4835

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

Ključne riječi
CoMSIA ; POM ; prodiginines ; anti-malarial activity

Sažetak
In present work, fifty three synthetic prodiginines were selected to establish thriving CoMSIA (Comparative Molecular Similarity Analysis) model to explore the structural features influencing their anti- malarial activity. POM (Petra/Osiris/Molinspiration) was carried out to get insight into requirements that can lead to the improvement of the activity of these molecules. The CoMSIA model, based on a combination of steric, electrostatic and H-bond acceptor/donor effects, is with R2cv =0.738 and R2 =0.911. The analyses reveal that lipophilicty, hydrogen donor/acceptor and steric factors play crucial role. The study with constructive propositions could be useful for the design of new analogues with enhanced activity.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Farmacija

POVEZANOST RADA