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M. el-Rifaie (1980)
Peganum harmalaReactions Weekly, 1450
J. Riba, M. Valle, G. Urbano, M. Yritia, A. Morte, M. Barbanoj (2003)
Human Pharmacology of Ayahuasca: Subjective and Cardiovascular Effects, Monoamine Metabolite Excretion, and PharmacokineticsJournal of Pharmacology and Experimental Therapeutics, 306
K. Roy (2007)
On some aspects of validation of predictive quantitative structure–activity relationship modelsExpert Opinion on Drug Discovery, 2
A. Becke (1992)
Density-functional thermochemistry. I. The effect of the exchange-only gradient correctionJournal of Chemical Physics, 96
Hoon Kim, S. Sablin, R. Ramsay (1997)
Inhibition of Monoamine Oxidase A by β-Carboline DerivativesArchives of Biochemistry and Biophysics, 337
R. Guha (2008)
On the interpretation and interpretability of quantitative structure–activity relationship modelsJournal of Computer-Aided Molecular Design, 22
A. Becke (1993)
A New Mixing of Hartree-Fock and Local Density-Functional TheoriesJournal of Chemical Physics, 98
F. Jahaniani, S. Ebrahimi, N. Rahbar‐Roshandel, M. Mahmoudian (2005)
Xanthomicrol is the main cytotoxic component of Dracocephalum kotschyii and a potential anti-cancer agent.Phytochemistry, 66 13
J. Boeira, J. Silva, B. Erdtmann, J. Henriques (2001)
Genotoxic effects of the alkaloids harman and harmine assessed by comet assay and chromosome aberration test in mammalian cells in vitro.Pharmacology & toxicology, 89 6
J. Dearden (2003)
In silico prediction of drug toxicityJournal of Computer-Aided Molecular Design, 17
Zhiyong Chen, R. Cao, Liang Yu, Buxi Shi, Jie Sun, Liang Guo, Q. Ma, Wei Yi, Xiaodong Song, Huacan Song (2010)
Synthesis, cytotoxic activities and DNA binding properties of β-carboline derivatives.European journal of medicinal chemistry, 45 11
S. Wildman, G. Crippen (1999)
Prediction of Physicochemical Parameters by Atomic ContributionsJ. Chem. Inf. Comput. Sci., 39
N. Arshad, K. Zitterl-Eglseer, S. Hasnain, M. Hess (2008)
Effect of Peganum harmala or its β‐carboline alkaloids on certain antibiotic resistant strains of bacteria and protozoa from poultryPhytotherapy Research, 22
D. Prashanth, S. John (1999)
Antibacterial activity of Peganum harmalaFitoterapia, 70
Hailin Zheng, M. Youdim, M. Fridkin (2009)
Site-activated multifunctional chelator with acetylcholinesterase and neuroprotective-neurorestorative moieties for Alzheimer's therapy.Journal of medicinal chemistry, 52 14
H. Adhami, H. Farsam, L. Krenn (2011)
Screening of Medicinal Plants from Iranian Traditional Medicine for Acetylcholinesterase InhibitionPhytotherapy Research, 25
Nora Göckler, G. Jofré, C. Papadopoulos, U. Soppa, F. Tejedor, W. Becker (2009)
Harmine specifically inhibits protein kinase DYRK1A and interferes with neurite formationThe FEBS Journal, 276
Chengteh Lee, Weitao Yang, R. Parr (1988)
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.Physical review. B, Condensed matter, 37 2
L. Farouk, Amine Laroubi, R. Aboufatima, A. Benharref, A. Chait (2008)
Evaluation of the analgesic effect of alkaloid extract of Peganum harmala L.: possible mechanisms involved.Journal of ethnopharmacology, 115 3
M. Schwarz, P. Houghton, S. Rose, P. Jenner, A. Lees (2003)
Activities of extract and constituents of Banisteriopsis caapi relevant to parkinsonismPharmacology Biochemistry and Behavior, 75
F. Lamchouri, A. Settaf, Y. Cherrah, M. Hamidi, N. Tligui, B. Lyoussi, M. Hassar (2002)
Experimental toxicity of Peganum harmala seeds.Annales pharmaceutiques francaises, 60 2
G. Powis, W. Montfort (2001)
Properties and biological activities of thioredoxins.Annual review of biophysics and biomolecular structure, 30
Adil Tahraoui, Jaouad El-Hilaly, Z. Israili, B. Lyoussi (2007)
Ethnopharmacological survey of plants used in the traditional treatment of hypertension and diabetes in south-eastern Morocco (Errachidia province).Journal of ethnopharmacology, 110 1
(2000)
Thèse de Doctorat Es-sciences Physiologie-Pharmacologie, Maroc
Hao Zhu, T. Martin, Lin Ye, Alexander Sedykh, D. Young, A. Tropsha (2009)
Quantitative structure-activity relationship modeling of rat acute toxicity by oral exposure.Chemical research in toxicology, 22 12
Qi Chen, Rihui Chao, Hongsheng Chen, X. Hou, Huifang Yan, Shufeng Zhou, W. Peng, A. Xu (2005)
Antitumor and neurotoxic effects of novel harmine derivatives and structure‐activity relationship analysisInternational Journal of Cancer, 114
F. Lamchouri, A. Settaf, Y. Cherrah, M. Hassar, M. Zemzami, N. Atif, E. Nadori, A. Zaid, B. Lyoussi (2000)
In vitro cell-toxicity of Peganum harmala alkaloids on cancerous cell-lines.Fitoterapia, 71 1
Adil Astulla, Kazumasa Zaima, Yosuke Matsuno, Y. Hirasawa, Wiwied Ekasari, A. Widyawaruyanti, Noor Zaini, H. Morita (2008)
Alkaloids from the seeds of Peganum harmala showing antiplasmodial and vasorelaxant activitiesJournal of Natural Medicines, 62
R. Guha, P. Jurs (2004)
Development of QSAR Models To Predict and Interpret the Biological Activity of Artemisinin AnaloguesJournal of chemical information and computer sciences, 44 4
H. Guan, Hongsheng Chen, W. Peng, Yan Ma, R. Cao, Xiaodong Liu, A. Xu (2006)
Design of β-carboline derivatives as DNA-targeting antitumor agentsEuropean Journal of Medicinal Chemistry, 41
R. Parr (1989)
Density-functional theory of atoms and molecules
(1983)
Young ken, Pharmaceutical society of Egypt
F. Lamchouri, A. Settaf, Y. Cherrah, M. Zemzami, B. Lyoussi, A. Zaid, N. Atif, M. Hassar (1999)
Antitumour principles from Peganum harmala seeds.Therapie, 54 6
Murat Kartal, M. Altun, S. Kurucu (2003)
HPLC method for the analysis of harmol, harmalol, harmine and harmaline in the seeds of Peganum harmala L.Journal of pharmaceutical and biomedical analysis, 31 2
Cancer is the worldwide health problem and the most frightening disease of humans. Modification of natural product lead is an important way to find promising anticancer agents. The β-carboline alkaloids present in medicinal plants have recently drawn attention due to their antitumor properties. Nine harmine derivatives (including harmine) were investigated for their antitumor effects and acute toxicities in mice, and the structure–activity relationship (SAR) was also analyzed by Qi Chen et al. In the present study, density functional theory calculations have been carried out in order to get insight into the structure and property information for this series of molecules. Descriptors such as total energy, gap energy, HOMO and LUMO energies, dipole moment (μ), electronegativity (χ), electron affinity (A), global hardness (η), softness (σ), and ionization potential (I), provide vital information about the activity of nine harmine derivatives. Further, we utilized our recently proposed model descriptor defined based on such calculated parameters to predict the antitumor activity/neurotoxicity of β-carboline alkaloids. Furthermore, satisfactory quantitative SAR models were derived to calculate the activities values from the DFT-computed electronic parameters.
Research on Chemical Intermediates – Springer Journals
Published: Aug 15, 2012
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