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COMPUTATIONAL, SIMILARITY STUDIES AND QSAR ANALYSIS OF A SERIES OF ACETYLCHOLINESTERASE INHIBITORS. Harman Preet Kaur, Anuradha Kaplish, Poonam Piplani, Rupinder Kaur Gill

COMPUTATIONAL, SIMILARITY STUDIES AND QSAR ANALYSIS OF A SERIES OF ACETYLCHOLINESTERASE INHIBITORS.

Harman Preet Kaur, Anuradha Kaplish, Poonam Piplani, Rupinder Kaur Gill

International Journal of Natural Product Science 2012: Spl Issue 1:105.

Abstract(RBIP-105)

Molecules having similarity in structure show similarity in properties. Similarity searching can help to find new drugs by picking the most promising compounds to to be synthesized as lead molecule and to be further subjected to animal testing. The physicochemical and steric similarities between the known ligands and the new analogs designed are the prerequisite for good spatial compatibility and effective binding to different receptors. 2D similarity can be assessed by a number of methods. One of these methods is based on computation of molecular properties through several soft wares. This information can be related to prediction of biological activity for important drug targets with respect to standard drugs.
In the present work, a set of parameters has been calculated for a set of compounds synthesized in our laboratory as potential acetylcholinesterase inhibitors using appropriate software programmes. These values have been compared with values obtained for standard drugs Donepezil, Rivastigmine, Physostigmine and tacrine. Since target compounds were designed to be CNS active, hence the parameters were selected accordingly. Literature reports suggest that the most important parameters which affect blood brain barrier are Topological polar surface area, LogP, and Molecular volume. The calculations for our test compounds demonstrate varying similarity values with respect to the various standard drugs ranging from 50.03 to 85.13. Further Blood Brain Barrier penetration potential of these compounds was computed through an online software programme. The LogBB values for most of our test compounds were found between 0.26 to 0.36 which suggest a good BBB penetration. Lastly QSAR equations were derived relating LogP to the biological activity of compounds.
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