CoMSIA and POM analyses of anti-malarial activity of synthetic prodiginines.
In present work, 53 synthetic prodiginines were selected to establish thriving CoMSIA (Comparative Molecular Similarity Indices 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 R(2)(cv)=0.738 and R(2)=0.911. The analyses reveal that lipophilicity, 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.
Department of Chemistry, Vidya Bharati College, Camp, Amravati, Maharashtra, India.
Devidas T
DT
Mahajan
Vijay H
VH
Masand
Komalsing N
KN
Patil
Taibi
T
Ben Hadda
Rahul D
RD
Jawarkar
Sumer D
SD
Thakur
Vesna
V
Rastija
D000962:Antimalarials / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology; D057927:Hydrophobic and Hydrophilic Interactions; D007536:Isomerism; D008958:Models, Molecular; D015394:Molecular Structure; D011353:Prodigiosin / Q000031:analogs & derivatives* / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology; D021281:Quantitative Structure-Activity Relationship
D000962:Antimalarials; C010307:prodiginine; D011353:Prodigiosin