ABSTRACT
Objectives: In this study, we implemented a structure-based virtual screening protocol in search of natural bioactive compounds in Clitoria ternatea that could inhibit the viral Mpro. Methods: A library of twelve main bioactive compounds in C. ternatea was created from PubChem database by minimizing ligand structure in PyRx software to increase the ligand flexibility. Molecular docking studies were performed by targeting Mpro (PDB ID: 6lu7) via Discovery Studio Visualiser and PyRx platforms. Top hits compounds were then selected to study their Adsorption, distribution, metabolism, excretion, and toxicity (ADMET) and drug likeness properties through pkCSM pharmacokinetics tool to understand the stability, interaction, conformational changes, and pharmaceutical relevant parameters. Results: This investigation found that, in the molecular docking simulation, four bioactive compounds (procyanidin A2 [-9.3 kcal/mol], quercetin-3-rutinoside [-8.9 kcal/mol], delphinidin-3-O-glucoside [-8.3 kcal/mol], and ellagic acid [-7.4 kcal/mol]) showed producing the strongest binding affinity to the Mpro of severe acute respiratory syndrome coronavirus 2, as compared to positive control (N3 inhibitor) (-7.5 kcal/mol). These binding energies were found to be favorable for an efficient docking and resultant. In addition, the stability of quercetin-3-rutinoside and ellagic acid is higher without any unfavorable bond. The ADMET and drug likeness of these two compounds were found that they are considered an effective and safe coronavirus disease 2019 (COVID-19) inhibitors through Lipinski's Rule, absorption, distribution, metabolism, and toxicity properties. Conclusion: From these results, it was concluded that C. ternatea possess potential therapeutic properties against COVID-19.
ABSTRACT
This study presents an evaluation of integrating virtual laboratory simulations in assessment design of a biotechnology course at Taylor's University in Malaysia before, during and post-COVID recovery phases. The purpose was to investigate how virtual laboratory simulations were integrated as part of the assessments of a practical-embedded course-the aim being to evaluate students' acceptance and perception of using virtual simulation. A total of 46 students, across three different study cohorts (August 2019, March 2020, and August 2020) were evaluated different educational aspects of using virtual laboratory cases in a 4-week course within Animal Biotechnology. Overall, students regarded virtual laboratory simulation useful as part of their learning, and there is a significant increase in the level of acceptance before, during and post-COVID recovery phases. The study showed that across the different study cohorts, students perceived their confidence level in laboratory skills have been enhanced and that they can apply the skills in real-life situation. Interestingly, students (March and August 2020 cohort) who have not been exposed to the related laboratory session still perceived that the simulated activity provides clear explanation and realistic experience. Furthermore, it had been highlighted across the study cohorts that the quiz questions helped to enhance their understanding on the underlying principles of the laboratory techniques. The overall conclusion of this study was that structured simulation-based activities which provide clear instructions and explanation would support significant improvements in students learning.