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Publication Details
AFRICAN RESEARCH NEXUS
SHINING A SPOTLIGHT ON AFRICAN RESEARCH
biochemistry, genetics and molecular biology
Optimization of Antimalarial Activity of Synthetic Prodiginines: QSAR, GUSAR, and CoMFA analyses
Chemical Biology and Drug Design, Volume 81, No. 4, Year 2013
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Description
In the present study, we have carried out extensive General Unrestricted Structure-Activity Relationships, conventional 3D-Quantitative Structure-Activity Relationships, and CoMFA analyses of synthetic prodiginines displaying moderate to high activities against Plasmodium Falciperum. 2D and 3D descriptors, various statistical parameters viz. R2, R2adj, standard error, Y-randomization, etc., were checked to build fruitful 3D-Quantitative Structure-Activity Relationships model. The best five parametric 3D-Quantitative Structure-Activity Relationships model is with R2 = 0.924 and R2pred = 0.901. CoMFA was performed to check the electrostatic and steric regions, which affect the activity. The CoMFA model is graphically inferred using contour plots, which provide insight into the structural requirements for increasing the activity of a compound. The General Unrestricted Structure-Activity Relationships model, with R2 = 0.940 and Q2 = 0.912, suggests that the presence of F on aromatic ring is good for activity. The analyses reveal that lipophilicity plays a crucial role in deciding the activity for these molecules. Extensive GUSAR, conventional 3D-QSAR and CoMFA analyses of anti-material activity of synthetic prodiginines have been carried out. The analyses reveal that lipophilicity play crucial role in deciding the activity for these molecules. © 2012 John Wiley & Sons A/S.
Authors & Co-Authors
Masand, Vijay Hariram
India, Amravati
Vidya Bharati College
Mahajan, Devidas T.
India, Amravati
Vidya Bharati College
Patil, Komalsing N.
India, Amravati
Vidya Bharati College
Ben Hadda, Taibi
Morocco, Oujda
Université Mohammed Premier Oujda
Youssoufi, Moulay Hfid
Morocco, Oujda
Université Mohammed Premier Oujda
Jawarkar, Rahul D.
India, Yavatmal
P. Wadhwani College of Pharmacy
Shibi, I. G.
India, Kollam
Sree Narayana College
Statistics
Citations: 24
Authors: 7
Affiliations: 4
Identifiers
Doi:
10.1111/cbdd.12099
ISSN:
17470277
e-ISSN:
17470285
Study Design
Randomised Control Trial
Study Approach
Quantitative