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Molecular modeling and simulation of transketolase from orthosiphon stamineus

Ng, Mei Ling and Rahmat, Zaidah and Omar, Mohd. Shahir Shamsir (2019) Molecular modeling and simulation of transketolase from orthosiphon stamineus. Current Computer-Aided Drug Design, 15 (4). pp. 308-317. ISSN 1573-4099

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Official URL: http://dx.doi.org/10.2174/157340991466618102214175...

Abstract

Background: Orthosiphon stamineus is a traditional medicinal plant in Southeast Asia countries with various well-known pharmacological activities such as antidiabetic, diuretics and antitumor activities. Transketolase is one of the proteins identified in the leaves of the plant and transketolase is believed able to lower blood sugar level in human through non-pancreatic mechanism. In order to understand the protein behavioral properties, 3D model of transketolase and analysis of protein structure are of obvious interest. Methods: In the present study, 3D model of transketolase was constructed and its atomic characteristics revealed. Besides, molecular dynamic simulation of the protein at 310 K and 368 K deciphered transketolase may be a thermophilic protein as the structure does not distort even at elevated temperature. This study also used the protein at 310 K and 368 K resimulated back at 310 K environment. Results: The results revealed that the protein is stable at all condition which suggest that it has high capacity to adapt at different environment not only at high temperature but also from high temperature condition to low temperature where the structure remains unchanged while retaining protein function. Conclusion: The thermostability properties of transketolase is beneficial for pharmaceutical industries as most of the drug making processes are at high temperature condition.

Item Type:Article
Uncontrolled Keywords:molecular dynamics simulation, orthosiphon stamineus, thermostability
Subjects:Q Science > QH Natural history
T Technology > TP Chemical technology
Divisions:Biosciences and Medical Engineering
ID Code:89352
Deposited By: Yanti Mohd Shah
Deposited On:22 Feb 2021 14:04
Last Modified:22 Feb 2021 14:04

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