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Nutraceuticals based computational medicinal chemistry
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. (Prof. Hans Ågren)ORCID iD: 0000-0001-5356-9960
2013 (English)Licentiate thesis, comprehensive summary (Other academic)
Abstract [en]

In recent years, the edible biomedicinal products called nutraceuticals have been becoming more popular among the pharmaceutical industries and the consumers. In the process of developing nutraceuticals, in silico approaches play an important role in structural elucidation, receptor-ligand interactions, drug designing etc., that critically help the laboratory experiments to avoid biological and financial risk. In this thesis, three nutraceuticals possessing antimicrobial and anticancer activities have been studied. Firstly, a tertiary structure was elucidated for a coagulant protein (MO2.1) of Moringa oleifera based on homology modeling and also studied its oligomerization that is believed to interfere with its medicinal properties. Secondly, the antimicrobial efficiency of a limonoid from neem tree called ‘azadirachtin’ was studied with a bacterial (Proteus mirabilis) detoxification agent, glutathione S-transferase, to propose it as a potent drug candidate for urinary tract infections. Thirdly, sequence specific binding activity was analyzed for a plant alkaloid called ‘palmatine’ for the purpose of developing intercalators in cancer therapy. Cumulatively, we have used in silico methods to propose the structure of an antimicrobial peptide and also to understand the interactions between protein and nucleic acids with these nutraceuticals.

Place, publisher, year, edition, pages
Stockholm: KTH Royal Institute of Technology, 2013. , ix, 36 p.
Series
Trita-BIO-Report, ISSN 1654-2312 ; 2013:11
National Category
Bioinformatics (Computational Biology)
Identifiers
URN: urn:nbn:se:kth:diva-122681ISBN: 978-91-7501-806-5 (print)OAI: oai:DiVA.org:kth-122681DiVA: diva2:623259
Presentation
2013-06-14, Seminarierum, Hus 10, Ruslagstullsbacken 15, Stockholm, 14:00 (English)
Opponent
Supervisors
Note

QC 20130531

Available from: 2013-05-31 Created: 2013-05-26 Last updated: 2013-05-31Bibliographically approved
List of papers
1. Dimerization of flocculent protein from Moringa oleifera: experimental evidence and in silico interpretation
Open this publication in new window or tab >>Dimerization of flocculent protein from Moringa oleifera: experimental evidence and in silico interpretation
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(English)Article in journal (Refereed) Epub ahead of print
Abstract [en]

Many proteins exist in dimeric and other oligomeric forms to gain stability and functional advantages. In this study, the dimerization property of a coagulant protein (MO2.1) from Moringa oleifera seeds was addressed through laboratory experiments, protein-protein docking studies and binding free energy calculations. The structure of MO2.1 was predicted by homology modelling, while binding free energy and residues-distance profile analyses provided insight into the energetics and structural factors for dimer formation. Since the coagulation activities of the monomeric and dimeric forms of MO2.1 were comparable, it was concluded that oligomerization does not affect the biological activity of the protein.

National Category
Nano Technology
Identifiers
urn:nbn:se:kth:diva-94179 (URN)23662981 (PubMedID)
Note

QP 2013

Available from: 2012-05-09 Created: 2012-05-09 Last updated: 2013-05-31Bibliographically approved
2. A plant alkaloid, azadirachtin as an inhibitor for glutathione-S-transferase from Proteus mirabilis
Open this publication in new window or tab >>A plant alkaloid, azadirachtin as an inhibitor for glutathione-S-transferase from Proteus mirabilis
(English)Article in journal (Other academic) In press
National Category
Nano Technology
Identifiers
urn:nbn:se:kth:diva-123070 (URN)
Note

QS 2013

Available from: 2013-05-31 Created: 2013-05-31 Last updated: 2013-05-31Bibliographically approved
3. Palmatine, a nucleotide sequence specific inhibitor for cancer therapy
Open this publication in new window or tab >>Palmatine, a nucleotide sequence specific inhibitor for cancer therapy
(English)Manuscript (preprint) (Other academic)
National Category
Nano Technology
Identifiers
urn:nbn:se:kth:diva-123072 (URN)
Note

QS 2013

Available from: 2013-05-31 Created: 2013-05-31 Last updated: 2013-05-31Bibliographically approved

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Rajarathinam, Kayathri

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