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Tropical Journal of Pharmaceutical Research
Pharmacotherapy Group, Faculty of Pharmacy, University of Benin, Benin City, Nigeria
ISSN: 1596-5996
EISSN: 1596-9827
Vol. 14, No. 4, 2015, pp. 635-639
Bioline Code: pr15083
Full paper language: English
Document type: Research Article
Document available free of charge

Tropical Journal of Pharmaceutical Research, Vol. 14, No. 4, 2015, pp. 635-639

 en In silico Assessment of Drug-like Properties of Alkaloids from Areca catechu check for this species in other resources L Nut
Peng, Wei; Liu, Yu-Jie; Zhao, Chong-Bo; Huang, Xue-Si; Wu, Na; Hu, Mei-Bian; Xie, Da- Shuai & Wu, Chun-Jie

Abstract

Purpose: To investigate in silico the drug-like properties of alkaloids (arecoline, arecaidine, guvacine, guvacoline, isoguvacine, arecolidine and homoarecoline) obtained from the fruits of Areca catechu check for this species in other resources L (areca nut).
Methods: All chemical structures were re-drawn using Chemdraw Ultra 11.0. Furthermore, software including Bio-Loom for Windows - version 1.5, Molinspiration Property Calculator and ACD/I-LAB service were used to predict the drug-like properties of the alkaloids, including relative molecular mass (MW), partition coefficient log P (cLog P), number of hydrogen bond donors (HBD), number of hydrogen bond acceptors (HBA), topological polar surface area (TPSA), number of rotatable bonds (NROTB), pKa, and aqueous solubility at a given pH (LogS). In addition, Lipinski’s rule was used to evaluate druglike properties.
Results: From our research, MWs of the seven compounds were all < 500. HBD and cLog P values of the seven compounds were all < 5, and HBA values were all < 10. In addition, TPSA value of each compound was < 60 Å2, and NROTB value was < 10. Besides, pKa values of the seven alkaloids were > 7.5; furthermore, they possess good solubility at pH 1.0, 5.0, and 7.0.
Conclusion: All the seven alkaloids possess good drug-like properties, and demonstrated good oral absorption and bioavailability. The results also suggest that these compounds can be further developed into new oral drugs for treating certain diseases.

Keywords
Areca catechu L; Areca nut; Drug-like properties; Alkaloids; Arecoline; Arecaidine; Guvacine; Guvacoline; Isoguvacine; Arecolidine; Homoarecoline; In silico

 
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