In silico screening of phytochemicals as potential inhibitors of sars-cov-2 mpro and human ace-2

Background and Objective: An enzyme that inhibits the receptor could make it more difficult for coronavirus to reach cells. The key protease necessary for coronavirus proteolytic maturation is the recognized coronavirus 3-chymotrypsin-like protease 3CLpro, also known as Mpro. This Mpro is needed for immune control and the cleavage of the polyproteins pp1a and pp1ab, making it a promising target for anti-COVID-19 drugs. As a result, inhibiting the Mpro enzyme inhibits viral maturation. Bioactive constituents obtained from some selected indigenous plants of India, which have been reported to have antiviral potential, were subjected to virtual screening against ACE-2 and Mpro in the current study. Materials and Methods: Cresset's Flare 4.0 was used to establish the 3-D structure of all the compounds. Complete optimizations of these constructed structures were carried out. While performing the minimization, the spin state of the wave function was set to the singlet and standard SCF convergence was used for optimization, all other parameters were left at their default values. The Protein Data Bank (https://www.rcsb.org) was used to download the 3-D structures of Mpro from COVID-19 (PDB ID 6LU7) and ACE-2 receptor from Human (PDB ID 1R4L). Results: The findings show that these phytochemicals can bind to ACE-2 and Mpro more effectively as compared to reference compounds and act as inhibitors. Conclusion: The findings of virtual screening of these bioactive constituents revealed that most of them are more active than the reference compounds. Therefore, they could be used to produce antiviral drugs against Coronavirus in the future.

COVID-19 infection in a child following liver transplantation.

COVID-19 infection immediately after liver transplantation presents a unique and challenging situation. In this report, we present the case of an 11-year-old girl who underwent emergency living donor liver transplantation for acute liver failure. After an uneventful intra-operative course, the patient was transferred to the intensive care unit. On the second postoperative day, the patient developed unexplained severe hypoxia. A polymerase chain reaction test was positive for SARS-CoV-2 virus and a hypercoagulable state was indicated by laboratory investigations. Despite therapies such as mechanical ventilation and therapeutic anticoagulation, further clinical deterioration occurred. On the seventh postoperative day, the patient's pupils were fully dilated bilaterally and unreactive to light, and brain death was later confirmed. This report highlights unique challenges pertaining to oxygenation, coagulation and immunosuppression after liver transplantation in a child with COVID-19. Hypoxia of unknown origin in the postoperative period should prompt consideration of COVID-19 as a possible cause.