Twelfth Grader conducting scientific research published in ISI List with the guidance of experts from Ton Duc Thang University

The publication is named ‘Prediction of AChE-ligand Affinity using Umbrella Sampling Simulation’ with the guidance of an expert from Ton Duc Thang University (TDTU) supervising Ms. Đào Ngọc Minh Khuê, Grade 12, specialized in Biology of Lê Quý Đôn High School, Bà Rịa-Vũng Tàu Province. 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). 

Research collaboration between TDTU experts and this student started after the Final Round of National Science-Technology Competition for High School Students 2018-2019, Southern Region by the MOET hosting at TDTU. In this competition, the parents of Khue led the group of students from Ba Ria-Vung Tau province to participate. Knowing that Khue is very aspiring to conducting scientific research and after searching and recognizing the number one ranking of TDTU on international scientific publication in the country, Khue's parents have actively requested TDTU to introduce 01 expert of TDTU guiding Khue’s to conduct a research in the direction and content that she was passionate about. TDTU has requested Dr. Ngo Son Tung, Head of the Laboratory for Theoretical Biological Physics and Computational to support and guide Ms. Khue.

After the hard research process of Ms Khue and her team under the scientific guidance of Dr. Ngô Sơn Tùng, the research named Prediction of AChE-ligand Affinity using Umbrella Sampling Simulation was born and published in the ISI journal as mentioned. 

This research investigating Acetylcholinesterase (AChE), characterizing as a main goal for the design of inhibitors for the prevention of Alzheimer's (AD). The free energy binding of the L anion (Phối tử) to the enzyme AChE is an important factor for screening potential inhibitors, in addition to pharmacokinetic and pharmacological estimates. The work has demonstrated that the umbrella sampling method (US sampling) is a reliable technique for estimating AChE chemical inhibition affinity (ái lực ức chế). The chemical affinity (ái lực) is calculated as the difference between the maximum and minimum value of the free energy change; obtained by analyzing the energy of potential of the mean force (PMF). The affinity is higher than the experimental value by ∼4.10 kcal / mol. However, the correlation coefficient between calculated and experimental values is very good (R = 0.94). The accuracy is high due to the average error of free energy value by 1.12 kcal / mol. The binding relationship of a new L anion (Phối tử) can be consistently assessed through the technique of the US sampling. Therefore, the absolute free binding energy of the L anion (Phối tử) with AChE protein can be obtained through linear regression with the root-mean-square error (RMSE) by 0.98 kcal / mol. The small value of RMSE implies that it is easy to distinguish the L anion Phối tử with binding affinity similar to US simulations. In addition, the derivatives of Cordyceps have recently been reported that they have the ability to inhibit AChE enzyme; lead to improved learning and cognitive ability to treat AD. Therefore, the derivatives of Cordyceps is considered to be a potential inhibitor of AChE enzyme; and 5-Carboxy-2′-deoxyuridine compound can inhibit the activity of AChE enzyme. These compounds have also been through Lipinski's rule test, the ability to cross the blood-brain barrier (BBB) and the intestinal absorption capacity of humans.

The above research results are evidence that scientific research and publication of works in high-quality journals in the ISI List has no age or education limits. It is important to have a good research environment; modern research conditions and laboratories; where young researchers can be effectively helped by senior researchers and experts. This is also a practical demonstration confirming that high schools and universities can cooperate and carry out world-class research projects; to make valuable international publications. In TDTU's development strategy, the expansion of cooperation and community development through high schools which has been very interested.

The national science and technology competition for High School Students has been successful, at least from the perspective of discovering young talents; who have scientific research ability; to connect these students with the senior experts of the universities, so that they can reach great scientific achievements right from high school. Such competitions are really helpful in bringing science-technology closer, to be an organic part of high-school teaching and learning activities; as well as helping students see and believe that they can fully do science-technology research with the same results as the university's senior students.

Dr. Ngo Son Tung: Graduated Doctor of theoretical physics (Biophysics) in Poland; Researcher of Department for Management of Science and Technology Development, TDTU; published 37 works in prestigious ISI journals; and is an appraising member of many world-class international journals such as Frontiers in Chemistry, Frontiers in Physics, and Current Proteomics.