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3D-QSAR studies on natural acetylcholinesterase inhibitors of Sarcococca saligna by comparative molecular field analysis (CoMFA) |
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| Authors: | Zaheer-ul-Haq Wellenzohn Bernd Tonmunphean Somsak Khalid Asaad Choudhary M Iqbal Rode Bernd M |
| Affiliation: | a Department of Theoretical Chemistry, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020, Innsbruck, Austria b Department of Chemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand c HEJ Research Institute of Chemistry, University of Karachi, Karachi-75270, Pakistan |
| Abstract: | We have derived a comprehensive structure–activity relationship (SAR) picture for a new series of natural acetylcholinesterase inhibitors isolated from Sarcococca saligna. A set of 32 previously isolated and tested pregnane-type steroidal alkaloids inhibitors were investigated with respect to their IC50 values (pIC50) against the AChE enzyme in order to derive CoMFA models using atom-based alignment. A highly significant CoMFA model was obtained with r2 value of 0.974. The q2 (cross validation r2) value also confirms the statistical significance of our model. |
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