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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.
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@#Introduction: Low back pain (LBP) is a common musculoskeletal disorder (MSD) that leads to a variety of negative consequences. The prevalence of LBP was found to be high worldwide. Individuals have been forced to remote studying or working conditions during the coronavirus disease 2019 (COVID-19) pandemic, exposing them to the risk factors of LBP to a greater extent. This is a cross-sectional study conducted among 623 adults and aimed to assess LBP intensity and prevalence among adults in Malaysia before and during the COVID-19 lockdown and to identify the association between demographic, physical and psychological factors with LBP. Methods: A self-administered questionnaire composed of 36 questions regarding demographic characteristics, physical activities and psychological aspects was distributed to the public. Pearson’s Chi-square and Fisher Exact tests were performed using collected data to assess the association between LBP intensity and various risk factors. Results: The prevalence of LBP increased from 64.4% before the lockdown to 83.5% during the lockdown. LBP intensity significantly increased during the lockdown. Before lockdown, factors associated with LBP intensity included gender and stress level. While during the lockdown, age, gender, occupation, time spent on computer use, ergonomics as well as stress level affected the intensity of LBP. Conclusion: The present study showed that the COVID-19 lockdown has contributed to the increase in both the prevalence and intensity of LBP among Malaysians. The identified risk factors include age, gender, occupation, duration of sitting and computer use, adherence to ergonomic recommendations, and stress level.
