Pan, Y.-C. | bioRxiv Science

bioRxiv2020

The discovery of potential natural products for targeting SARS-CoV-2 spike protein by virtual screening

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) enters into the cells through its spike proteins binding to human angiotensin-converting enzyme 2 (ACE2) protein and causes virus infection in host cells. Until now, there are no available antiviral drugs have been reported that can effectively block virus infection. The study aimed to discover the potential compounds to prevent viral spike proteins to bind to the human ACE2 proteins from Taiwan Database of Extracts and Compounds (TDEC) by structure-based virtual screening. In this study, to rapidly discover potential inhibitors against SARS-CoV-2 spike proteins, the molecular docking calculation was performed by AutoDock Vina program. Herein, we found that 39 potential compounds may have good binding affinities and can respectively bind to the viral receptor-binding domain (RBD) of spike protein in the prefusion conformation and spike-ACE2 complex protein in silico. Among those compounds, especially natural products thioflexibilolide A and candidine that were respectively isolated from the soft corals Sinularia flexibilis and Phaius mishmensis may have better binding affinity than others. This study provided the predictions that these compounds may have the potential to prevent SARS-CoV-2 spike protein from entry into cells.

bioinformatics↗

bioRxiv2019

Children with Cerebral Palsy Return to Baseline Community Arm Movement after Constraint Induced Movement Therapy

ImportanceConstraint Induced Movement Therapy (CIMT) is a common treatment for children with unilateral cerebral palsy (CP). While clinic-based assessments have demonstrated improvements in arm function after CIMT, quantifying if these changes are translated and sustained outside of a clinic setting remains unclear.\n\nObjectiveAccelerometers were used to quantify arm movement for children with CP one week before, during, and 4+ weeks after CIMT and compared to typically-developing (TD) peers.\n\nDesignObservational during CIMT\n\nSettingClinical assessments and treatment occurred in a tertiary hospital and accelerometry data were collected in the community\n\nParticipants7 children with CP (5m/2f, 7.4 {+/-} 1.2 yrs) and 7 TD peers (2m/5f, 7.0 {+/-} 2.3 yrs)\n\nIntervention30-hour CIMT protocol\n\nOutcomes and MeasuresThe use ratio, magnitude ratio, and bilateral magnitude were calculated from the accelerometry data. Clinical measures were evaluated before and after CIMT and surveys were used to assess the feasibility of using accelerometers.\n\nResultsBefore CIMT, children with CP used their paretic arm less than their TD peers. During therapy, their frequency and magnitude of paretic arm use increased in the clinic and in daily life. After therapy, although clinical scores improved, children reverted to baseline accelerometry values. Additionally, children and parents in both cohorts had positive perceptions of wearing accelerometers.\n\nConclusions and RelevanceThe lack of sustained improved accelerometry metrics following CIMT suggest therapy gains did not translate to increased movement outside the clinic. Additional therapy may be needed to help the transfer of skills to the community setting.\n\nWhat this Article AddsThis study compares the movement of children with CP undergoing CIMT in the community setting with their typically developing peers. Additional interventions may be needed in combination with or following CIMT to sustain the benefits of the therapy outside of the clinic.

bioengineering↗