The following information was submitted:
Transactions: WSEAS TRANSACTIONS ON BIOLOGY AND BIOMEDICINE
Transactions ID Number: 89-310
Full Name: Liliana Mammino
Position: Professor
Age: ON
Sex: Female
Address: University of Venda, P.Bag X5050, Thohoyandou 0950
Country: SOUTH AFRICA
Tel: 27 15 9628147
Tel prefix: 27 15
Fax: 27 15 9614749
E-mail address: liliana@univen.ac.za
Other E-mails: sasdestria@yahoo.com
Title of the Paper: Ab initio study of nodifloridin-A and nodifloridin-B in vacuo and in solution
Authors as they appear in the Paper: Liliana Mammino, Mwadham Kabanda
Email addresses of all the authors: liliana@univen.ac.za,sasdestria@yahoo.com,mbyechura@yahoo.com
Number of paper pages: 10
Abstract: Nodifloridin-A and nodifloridin-B are naturally occurring compounds with similar biological activities. Their molecular structures have similar substituents on a phenol moiety for nodifloridin-A and on a phloroglucinol moiety for nodifloridin-B. An ab initio conformational study in vacuo and in three solvents with different polarities (chloroform, acetonitrile and water) highlights a determining influence of the hydroxybenzene moiety on conformational preferences and energies, largely related to the moiety's number of hydrogen bond donor/acceptor sites. Intramolecular hydrogen bonding is given particular attention in view of its role in influencing conformational preferences and energies and its possible roles in the biological activity.
Keywords: 1,3,5-Trihydroxybenzene, Acetonitrile solutions, Acylphloroglucinols, Chloroform solutions, Intramolecular Hydrogen Bonding, Nodifloridin, Phenolic derivatives, Solute-Solvent Interactions, Water solutions.
EXTENSION of the file: .pdf
Special (Invited) Session: Computational Study of Nodifloridin-A and Nodifloridin-B, with Highlight on the Peculiarities of Acylated Phloroglucinol Derivatives
Organizer of the Session: 697-299
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