A threefold approach including quantum chemical, molecular docking and molecular dynamic studies to explore the natural compounds from Centaurea jacea as the potential inhibitors for COVID-19.

In the current report, we studied the possible inhibitors of COVID-19 from bioactive constituents of Centaurea jacea using a threefold approach consisting of quantum chemical, molecular docking and molecular dynamic techniques. Centaurea jacea is a perennial herb often used in folk medicines of dermatological complaints and fever. Moreover, anticancer, antioxidant, antibacterial and antiviral properties of its bioactive compounds are also reported. The Mpro (Main proteases) was docked with different compounds of Centaurea jacea through molecular docking. All the studied compounds including apigenin, axillarin, Centaureidin, Cirsiliol, Eupatorin and Isokaempferide, show suitable binding affinities to the binding site of SARS-CoV-2 main protease with their binding energies -6.7 kcal/mol, -7.4 kcal/mol, -7.0 kcal/mol, -5.8 kcal/mol, -6.2 kcal/mol and -6.8 kcal/mol, respectively. Among all studied compounds, axillarin was found to have maximum inhibitor efficiency followed by Centaureidin, Isokaempferide, Apigenin, Eupatorin and Cirsiliol. Our results suggested that axillarin binds with the most crucial catalytic residues CYS145 and HIS41 of the Mpro, moreover axillarin shows 5 hydrogen bond interactions and 5 hydrophobic interactions with various residues of Mpro. Furthermore, the molecular dynamic calculations over 60 ns (6×106 femtosecond) time scale also shown significant insights into the binding effects of axillarin with Mpro of SARS-CoV-2 by imitating protein like aqueous environment. From molecular dynamic calculations, the RMSD and RMSF computations indicate the stability and dynamics of the best docked complex in aqueous environment. The ADME properties and toxicity prediction analysis of axillarin also recommended it as safe drug candidate. Further, in vivo and in vitro investigations are essential to ensure the anti SARS-CoV-2 activity of all bioactive compounds particularly axillarin to encourage preventive use of Centaurea jacea against COVID-19 infections.

Inhibitory effect of thymoquinone from Nigella sativa against SARS-CoV-2 main protease. An in-silico study.

Nigella sativa is known for the safety profile, containing a wealth of useful antiviral compounds. The main protease (Mpro, 3CLpro) of severe acute respiratory syndrome 2 (SARS-CoV-2) is being considered as one of the most attractive viral target, processing the polyproteins during viral pathogenesis and replication. In the current investigation we analyzed the potency of active component, thymoquinone (TQ) of Nigella sativa against SARS-CoV-2 Mpro. The structures of TQ and Mpro was retrieved from PubChem (CID10281) and Protein Data Bank (PDB ID 6MO3) respectively. The Mpro and TQ were docked and the complex was subjected to molecular dynamic (MD) simulations for a period 50ns. Protein folding effect was analyzed using radius of gyration (Rg) while stability and flexibility was measured, using root means square deviations (RMSD) and root means square fluctuation (RMSF) respectively. The simulation results shows that TQ is exhibiting good binding activity against SARS-CoV-2 Mpro, interacting many residues, present in the active site (His41, Cys145) and also the Glu166, facilitating the pocket shape. Further, experimental approaches are needed to validate the role of TQ against virus infection. The TQ is interfering with pocket maintaining residues as well as active site of virus Mpro which may be used as a potential inhibitor against SARS-CoV-2 for better management of COVID-19.

Association of Dietary Behavior with Psychological Distress among House Officers in Karachi during Coronavirus Disease Pandemic

Objective: To observe the association between the officers' dietary behavior and psychological distress during the pandemic. Study Design: Cross-sectional study Place and Duration of Study: This study was conducted Department of Community Health Sciences Bahria University Medical and Dental College, Karachi at the June 2020 to July 2020. Materials and Methods: The convenience sampling was used to collect data. A Chi-square test and bivariate Pearson correlation were conducted, and SPSS version 23 was used to analyze the data. Results: A total of 161 house officers participated in the study, of which, most (73.9%) house officers were females, with a mean age of 24.7± 2.2 years. An association between the officers’ junk food consumption and psychological distress was found to be statistically significant, p < 0.05. Similarly, a significant positive correlation was observed between dietary behavior and distress, p < 0.05. Conclusion: COVID-19 pandemic has increased the burden on healthcare professionals globally and to cope with the situation the house officers are resorting to harmful behaviors such as consuming an unhealthy diet in Karachi. If not addressed, these behaviors will last and deteriorate their overall health and wellbeing in the long run.

Assessment of Inflammatory Biomarkers as Predictor of Mortality in COVID-19 Patients

Background: In individuals with coronavirus, a cytokine storm is an important cause of illness and demise. The purpose of the study was to assess whether pro-inflammatory cytokines had an impact on progression and risk of mortality in patients with COVID-19. Study Design: Retrospective study Place and Duration of Study: Intensive Care Unit (ICU) and Medical Wards, Bahria Town International Hospital from 21st August 2020 to 17th September 2021. Methodology: One hundred and thirty-six patients of confirmed cases of COVID-19 disease were enrolled. Their demographic, blood and biochemical parameters were collected within 48 hours after admission from the medical record of patients. Patients were divided into two groups according to the final outcome, the survivors and non survivors. The data were investigated to assess the prognostic importance of the blood marker and inflammatory variables for the prognostic importance. Results: The mean age and body mass index (BMI) were statistically higher in the non-survivors than in the survivors (p=0.017 and 0.03 respectively). For those with asthma and chronic obstructive pulmonary disease, the number was statistically higher in non-survivors (p = 0.002 and 0.04, respectively). The inflammatory markers concentrations of CPR, D. Dimer, serum ferritin, procalcitonin, and interleukin-6 were significantly higher within 48 hours of admission for non-survivors (p = 0.003, 0.007, <0.001, 0.015, and <0.001 respectively). Except ferritin levels, multi-variate logistic regression analysis exhibited that the CRP, D. Dimer, Procalcitonin and IL-6 were associated statistically significant higher risk of mortality (OR 1.235, p=0.007, 95% Cl 5.621-42.652, OR 1.906, p=0.003, 95% Cl 1.481-1.982, OR 3.967, p=<0.001, 95% Cl 4.256-23.981, and OR 7.589, p=0.009, 95% Cl 4.561-113.852 respectively). Conclusion: The inflammatory markers have the prognostic importance in patients suffering from covid-19 infection as we found higher levels of these markers were related with the poor prognosis.

A Convenient Method and Design for Constructing an IoT-Based Smart Automated Sanitization System

According to the researchers, the Internet of Things (IoT) is considered a revolutionary technology that has the potential to have enormous growth, impact, and potential in this modern era. The IoT is a new technology platform that offers a global network of electronic devices and technologies. It had widely acknowledged as one of the most critical areas for upcoming future technologies. As a result, considerable structural modifications and modernization are still required in this field. This paper aims to advance IoT technology by developing an automated sanitization system to protect people’s health by sanitizing their surroundings. In the current global epidemic, an IoT-based auto sanitization system could be a unique solution for avoiding the spread of COVID-19. It can also use as an example of how to live a clean, healthy, and productive life on a budget. Consumers may control IoT devices from anywhere in the world because they work through a cloud data server. This study suggests an automated disinfector machine with a proximity sensor-integrated automated door and NodeMCU to create the prototype. This procedure can conduct automatically, via speech, or even using a mobile application via the internet anywhere in the world. © 2022, The Author(s), under exclusive license to Springer Nature Switzerland AG.

Knowledge, attitude and practices of Pakistani doctors about COVID-19 Pandemic

Objective: To assess the knowledge, attitude and practices (KAP) of Pakistani doctors in the early period of COVID-19 Pandemic. Methodology: This KAP survey was conducted from 29th March to 6th April 2020. The questionnaires were disseminated using Google Forms, which utilized electronic consent. Physicians and surgeons of frontline involved in the care of COVID-19 patients including house officers, postgraduate trainees of all specialties, and consultants were included in study. Results: Out of 112 participants, 52.7% were female. Mean age was 29.93 +/- 7.3 years. There were 46 (41.3%) house officer. Twenty five (22.3%) participants were daily exposed to COVID-19. Residents who had maximum exposure on a daily basis, none had access of full personal protective equipment. Only 13.4% had correct knowledge about time of maximum disease transmission and 70% health care workers had greatest concern about their family's health. Conclusion: There was poor level of knowledge and worrisome practice and discrepancies in the perceptions about COVID-19 among our study participants.

The feelings & perceptions of a Medical doctor after recovery from Corona infection

Aim: To know the core feelings and perception of a medical doctor after recovery from corona infection Study Design: A descriptive cross-sectional qualitative survey Place and duration of study: Akhter Saeed medical and dental college Lahore. Duration of study was two months from 1stJanuary 2021 to 31st March 2021. Methods: A survey questionnaire is formed and sent to different doctors of different specialties both in the public and private sectors. Non-probability conventional sampling technique was used. Qualitative data was analyzed by the SPSS 20. Results: The online survey was sent to three hundred and fifty (350) doctors who were fellows, consultants, assistant consultants and professors. The voluntary response is submitted by 26doctors who suffered and recovered from corona infection. Conclusion: Coronapandemic has physical, psychological, social and economic effects. Everyone who suffered from it has his own insight about disease but unlike other infections, anxiety and uncertainty about future were major psychological effects which added to physical suffering of patients. All recovered patients strongly recommended following of SOPs. Vaccinationwith following SOPs is unanimously only optimistic approachagainst corona to decrease incidence and severity of infection. There is a need for doctor counselling sessions to cope with stress and anxiety issues.

Impact of wind speed and air pollution on COVID-19 transmission in Pakistan.

This study investigated the effect of wind speed and air pollution on COVID-19 from March 10, 2020, to October 04, 2020, in Pakistan. Wind speed and COVID-19 had positive correlation in Pakistan and its provinces. The inverted U-shaped dose-response curve was found for wind speed and COVID-19 in Punjab. Initially, the dose-response curve showed a positive link between wind speed and COVID-19 in Pakistan, Sindh, Khyber Pakhtunkhwa, and Islamabad Capital Territory. Later, it becomes downward sloped in Sindh, Khyber Pakhtunkhwa, and Islamabad Capital Territory. The expected log count of COVID-19 was increased by 0.113 times (Pakistan), 0.074 times (Punjab), 0.042 times (Sindh), and 0.082 times (Khyber Pakhtunkhwa) for a 1 km/h increase in the wind speed. The correlation between particulate matter and COVID-19 was positive (Pakistan, Punjab, and Islamabad Capital Territory) and negative (Sindh). The dose-response curve for particulate matter and COVID-19 had inverted U-shaped (Pakistan, Punjab, and Khyber Pakhtunkhwa) positively sloped (Islamabad Capital Territory), and negatively sloped (Sindh). The inverted U-shaped association shows that the COVID-19 initially increased due to a rise in the particulate matter but reduced when the particulate matter was above the threshold level. The particulate matter was also responsible to wear face masks and restricted mobility. The expected log count of COVID-19 cases was reduced by 0.005 times in Sindh for 1 unit increase in particulate matter. It is recommended to reduce particulate matter to control respiratory problems. The government should use media (print, electronic, social) and educational syllabus to create awareness about precautionary measures.

A threefold approach including quantum chemical, molecular docking and molecular dynamic studies to explore the natural compounds from Centaurea jacea as the potential inhibitors for COVID-19

In the current report, we studied the possible inhibitors of COVID-19 from bioactive constituents of Centaurea jacea using a threefold approach consisting of quantum chemical, molecular docking and molecular dynamic techniques. Centaurea jacea is a perennial herb often used in folk medicines of dermatological complaints and fever. Moreover, anticancer, antioxidant, antibacterial and antiviral properties of its bioactive compounds are also reported. The Mpro (Main proteases) was docked with different compounds of Centaurea jacea through molecular docking. All the studied compounds including apigenin, axillarin, Centaureidin, Cirsiliol, Eupatorin and Isokaempferide, show suitable binding affinities to the binding site of SARS-CoV-2 main protease with their binding energies -6.7 kcal/mol, -7.4 kcal/mol, -7.0 kcal/mol, -5.8 kcal/mol, -6.2 kcal/mol and -6.8 kcal/mol, respectively. Among all studied compounds, axillarin was found to have maximum inhibitor efficiency followed by Centaureidin, Isokaempferide, Apigenin, Eupatorin and Cirsiliol. Our results suggested that axillarin binds with the most crucial catalytic residues CYS145 and HIS41 of the Mpro, moreover axillarin shows 5 hydrogen bond interactions and 5 hydrophobic interactions with various residues of Mpro. Furthermore, the molecular dynamic calculations over 60 ns (6x106 femtosecond) time scale also shown significant insights into the binding effects of axillarin with Mpro of SARS-CoV-2 by imitating protein like aqueous environment. From molecular dynamic calculations, the RMSD and RMSF computations indicate the stability and dynamics of the best docked complex in aqueous environment. The ADME properties and toxicity prediction analysis of axillarin also recommended it as safe drug candidate. Further, in vivo and in vitro investigations are essential to ensure the anti SARS-CoV-2 activity of all bioactive compounds particularly axillarin to encourage preventive use of Centaurea jacea against COVID-19 infections.