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In silico DFT and ADME studies of Dehydrostenine A

Author Affiliations

  • 1Institute of Medical Research and Medicinal Plants Studies (IMPM), P.O. Box 6163, Yaoundé, Cameroon and Department of Organic Chemistry, University of Yaoundé I, P.O Box 812, Yaoundé, Cameroon
  • 2Institute of Medical Research and Medicinal Plants Studies (IMPM), P.O. Box 6163, Yaoundé, Cameroon, Department of Organic Chemistry, University of Yaoundé I, P.O Box 812, Yaoundé, Cameroon and Department of Pharmacy, Faculty of Medicine and Pharmaceutical Sciences, University of Douala, P.O Box 812, Douala, Cameroon
  • 3Institute of Medical Research and Medicinal Plants Studies (IMPM), P.O. Box 6163, Yaoundé, Cameroon

Res.J.chem.sci., Volume 8, Issue (9), Pages 7-11, September,18 (2018)

Abstract

Alkaloids are secondary metabolites with more or less complex structures. It's interest in computerized chemistry is little noticed unlike phytochemistry. This work consists in calculating vibrational frequencies and physico-chemical properties of a firstly optimized dehydrostenine A (DsA), a true alkaloid isolated from Stemona sessilifolia. The structural analysis was carried out using aRMSD, which allowed to visualize the differences with the crystalline structure and calculate the deviations. The chemical properties were obtained with Qikprop and revealed a very good absorbability for human oral distribution.

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