Nutraceuticals based computational medicinal chemistry
2013 (English)Licentiate thesis, comprehensive summary (Other academic)
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.
Trita-BIO-Report, ISSN 1654-2312 ; 2013:11
Bioinformatics (Computational Biology)
IdentifiersURN: urn:nbn:se:kth:diva-122681ISBN: 978-91-7501-806-5OAI: oai:DiVA.org:kth-122681DiVA: diva2:623259
2013-06-14, Seminarierum, Hus 10, Ruslagstullsbacken 15, Stockholm, 14:00 (English)
Lyubartsev, Alexander, ProfessorTu, Yaoquan, Dr
Ågren, Hans, Professor
QC 201305312013-05-312013-05-262013-05-31Bibliographically approved
List of papers