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Twelfth Grader conducting scientific research published in an ISI Journal under the supervision of an expert from Ton Duc Thang University

Ms. Minh Khue Dao Ngoc, a Grade 12 student specialized in Biology of Le Quy Đon High School for the Gifted, Ba Ria-Vung Tau Province, was a co-author of the article entitled “Prediction of AChE-ligand Affinity using Umbrella Sampling Simulation” under the supervision  of an expert from Ton Duc Thang University (TDTU). The research is published in Journal of Molecular Graphics and Modelling, Elsevier BV Publisher (Netherlands). This is an ISI journal with an impact factor (IF) of 1.863 according to Journal Citation Reports (Clarivate, USA) and the H-index number of 67 by SJR (Spain).

The photo of Journal of Molecular Graphics and Modelling in SJR (Spain)

During the Final Round of National Science-Technology Competition for High School Students 2018-2019, in the Southern Region being organized by the Ministry of Education and Training and hosted at TDTU, Khue visited TDTU with her parents, who led the group of students from Ba Ria-Vung Tau province to participate in. She was gotten an internship at the Laboratory of Theoretical and Computational Biophysics (Lab TCB). Dr. Son Tung Ngo, head of Lab TCB, then involved Khue into the work about the prediction of AChE-ligand affinity via the umbrella sampling method. Because of the contribution to the pharmacokinetic estimation of trial ligands, her name appeared on the publication.

Ms. Minh Khue Dao Ngoc

After devoted research with her team under the supervision of Dr. Son Tung Ngo, the article entitled “Prediction of AChE-ligand Affinity using Umbrella Sampling Simulation” has been published in a well-known ISI journal as mentioned.

Acetylcholinesterase (AChE) is characterized as a key target for designing inhibitors to prevent Alzheimer’s disease (AD). The binding free energy of a ligand to the AChE enzyme is a critical factor to screen the potential inhibitor in addition to pharmacokinetics and pharmacology estimation. The biased sampling or umbrella sampling (US) method emerges as a reliable technique to estimate the AChE-inhibitor affinity. The affinity is computed as the difference between the largest and smallest values of the free energy change, obtained by using a potential of mean force (PMF) analysis. The obtained affinities overestimate the experimental ones with a value of ~4.10 kcal/mol. However, a very good correlation coefficient (R = 0.94) between the computational and experimental values is observed. Consequently, the obtained precision is high since the mean error of the free energy value is of   <δ> = 1.17 kcal/mol. The binding affinity of a new ligand can be consistently appraised via the US technique. Therefore, the absolute binding free energy of a ligand to the AChE protein can be obtained via the linear regression with the root-mean-square errors (RMSE) of 0.98 kcal/mol. The small value of RMSE implies that ligands revealing the similar binding affinities are able to be discriminated through the US simulations. In addition, the derivatives of Cordyceps were recently reported that they are able to inhibit the AChE enzyme, resulting in an improvement in learning and cognitive ability for curing AD. The active metabolites of Cordyceps were thus evaluated as the potential inhibitors for the AChE enzyme, and the 5-Carboxy-2'-deoxyuridine compound can inhibit the activity of the AChE enzyme. These compounds are also passed the testing of Lipinski’s rule of five, toxicity, crossing blood-brain barrier (BBB) ability, and human intestinal absorption.

It is the strong evidence that scientific research and publication in well-known articles in the ISI Journal has no restrictions of age or grade level. It becomes of paramount importance that researchers can be supervised effectively by a senior researcher/ expert in a good research environment, modern research condition and laboratory. This also practically confirms that high school and universities can cooperate and carry out world-class research projects to have valuable publication. In TDTU's development strategy, the expansion of cooperation and community development through high schools has become increasingly interested.

The National Science and Technology Competition for High School Students has been successful, at least from the perspective of discovering young talents having scientific research ability, connecting these students with senior experts of the universities so that they can reach great scientific achievements right from their high school studies. Such competitions are really helpful in making science-technology become a more familiar and organic part of high-school teaching and learning activities as well as helping students understand and believe that they are capable of conducting science-technology research with the similar results as university's senior students. 

The photo of article in Journal of Molecular Graphics and Modeling

Dr. Son Tung Ngo, obtained his Ph.D. degree in Theoretical Physics (Biophysics) in Poland, a researcher of Department for Management of Science and Technology Development, TDTU, published 43 works in prestigious ISI journals, and is an editorial member of some international journals such as Frontiers in Chemistry, Frontiers in Physics, and Current Proteomics.

Dr. Son Tung Ngo