Virtual binding of flavanoids to thioredoxin reductase of Plasmodium falciparum using the Autodock software

Date

12-2007

Degree

Bachelor of Science in Agricultural Chemistry

College

College of Arts and Sciences (CAS)

Adviser/Committee Chair

Jelynne P Tamayo

Abstract

TORRENO, RACHELLE E. University of the Philippines Los Banos, October 2007. Virtual Binding of Flavonoids to Thioredoxin Reductase of Plasmodium ,arum usin2 the AUTODOCK Software.-

Adviser: Prof. Jelynne P. Tamayo

Consultant: Dr. Ernesto J. del Rosario

Panel Member: Prof Katherine Ann C. Israel Prof Teofila D. Villar

Fifty - three flavonoids were docked to the homology - modeled thioredoxin reductase (TrxR) of Plasmodium falciparum using the AUTODOCK software. Docking energies were calculated and the binding sites of TrxR were located in order to determine the most potent inhibitors. Among the flavonoids, erycristagallin had the most negative free binding energy (-16.54 ~ 0.46 kca/mol) while mucronulatol had the least negative free binding energy (-8.89 '0.15 kcal/mol).

Fifty-one ligands were found to bind to the primary binding site predicted by the Q - site finder. Phaseollidin and isosophoranone bind to sites 1 and 2 predicted by the Q - site finder. The primary binding site contains the redox active center in Cys - 88 and Cys 93.

Language

English

Location

UPLB Main Library Special Collections Section (USCS)

Call Number

Thesis

Document Type

Thesis

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