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Putative Molecular Interactions Involving Naturally Occurring Steroidal Alkaloids from Sarcococca hookeriana Against Acetyl- and Butyryl- Cholinesterase

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A large number of naturally origin alkaloids are reported to be potential against cholinesterases (e.g., acetylcholinesterase, butyrylcholinestarase, etc.). Some of them are from chemical subclass of steroidal alkaloids. Here in this paper docking calculations and the possible intermolecular and atomic interactions have been studied and presented from some of the natural and semisynthetic steroidal alkaloids. These alkaloids were found to be potent inhibitors against both the acetyl- (AChE) and butyrylcholinestarase (BChE). Some (like Terminaline, Hookerianamide I, Chonemorphine, etc.) of them were interestingly found to be quite selective towards the BChE over AChE. For the docking calculations ICMTM docking module and for the study of the intermolecular interactions the program LigPlot have been used. During the docking studies the compounds showed good correlations with the in vitro activity profiles (IC50 values) and the docking (Edocking) and calculated binding energies (ΔG). When docked into AChE the correlation coefficient (R2) 0.808 and 0.813, respectively and when docked into BChE the R2 values were found to be 0.873 and 0.768, respectively. These correlations revealed remarkable agreements of the docking studies with the activity found from in vitro experiments. Majority and the large part of the compounds exhibited hydrogen bonds as well as hydrophobic interactions at the peripheral anionic subsite (PAS), which is at the entrance of the gorge. A number of compounds exhibited interesting interactions both the PAS and acyl-binding sites.
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Keywords: Acetylcholinesterase; ICM; LigPlot; binding energy; butyrylcholinestarase; cognition; docking

Document Type: Research Article

Publication date: September 1, 2013

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  • Current Bioinformatics aims to publish all the latest and outstanding developments in bioinformatics. Each issue contains a series of timely, in-depth reviews written by leaders in the field, covering a wide range of the integration of biology with computer and information science.

    The journal focuses on reviews on advances in computational molecular/structural biology, encompassing areas such as computing in biomedicine and genomics, computational proteomics and systems biology, and metabolic pathway engineering. Developments in these fields have direct implications on key issues related to health care, medicine, genetic disorders, development of agricultural products, renewable energy, environmental protection, etc.

    Current Bioinformatics is an essential journal for all academic and industrial researchers who want expert knowledge on all major advances in bioinformatics.
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