Analysis of Conocurvone, Ganoderic acid A and Oleuropein molecules against the main protease molecule of COVID-19 by in silico approaches: Molecular dynamics docking studies.

Traditional medicines against COVID-19 have taken important outbreaks evidenced by multiple cases, controlled clinical research, and randomized clinical trials. Furthermore, the design and chemical synthesis of protease inhibitors, one of the latest therapeutic approaches for virus infection, is to search for enzyme inhibitors in herbal compounds to achieve a minimal amount of side-effect medications. Hence, the present study aimed to screen some naturally derived biomolecules with anti-microbial properties (anti-HIV, antimalarial, and anti-SARS) against COVID-19 by targeting coronavirus main protease via molecular docking and simulations. Docking was performed using SwissDock and Autodock4, while molecular dynamics simulations were performed by the GROMACS-2019 version. The results showed that Oleuropein, Ganoderic acid A, and conocurvone exhibit inhibitory actions against the new COVID-19 proteases. These molecules may disrupt the infection process since they were demonstrated to bind at the coronavirus major protease's active site, affording them potential leads for further research against COVID-19.

Retraction notice to "Analysis of Conocurvone, Ganoderic acid A and Oleuropein molecules against the main protease molecule of COVID-19 by in silico approaches: Molecular dynamics docking studies" [Engineering Analysis with Boundary Elements volume 150 (2023) Pages 583-598].

[This retracts the article DOI: 10.1016/j.enganabound.2023.02.043.].

Aspects of Chemical Entropy Generation in Flow of Casson Nanofluid between Radiative Stretching Disks.

The appropriate utilization of entropy generation may provoke dipping losses in the available energy of nanofluid flow. The effects of chemical entropy generation in axisymmetric flow of Casson nanofluid between radiative stretching disks in the presence of thermal radiation, chemical reaction, and heat absorption/generation features have been mathematically modeled and simulated via interaction of slip boundary conditions. Shooting method has been employed to numerically solve dimensionless form of the governing equations, including expressions referring to entropy generation. The impacts of the physical parameters on fluid velocity components, temperature and concentration profiles, and entropy generation number are presented. Simulation results revealed that axial component of velocity decreases with variation of Casson fluid parameter. A declining variation in Bejan number was noticed with increment of Casson fluid constant. Moreover, a progressive variation in Bejan number resulted due to the impact of Prandtl number and stretching ratio constant.

On the dynamics of a curved microtubule-associated proteins by considering viscoelastic properties of the living biological cells.

Over the last few years, some novel researches in the field of medical science made a tendency to have therapy without any complications or side-effects of the disease with the aid of prognosis about the behaviors of the microtubules. Regarding this issue, the stability/instability analysis of curved microtubule-associated protein in axons with attention to different size effect parameters based on an exact continuum method is presented. The real property of the living biological cells is presented as the Kelvin-Voight viscoelastic properties. Considering length scale parameter (l/R = 0.2) in modified couple stress theory (MCST) leads to a better agreement with experimental results in comparison by other theories that in the results section is presented, in detail. Based on presented exact results, the effect of R1/R parameter on the relative frequency changes of the microtubules is hardly depended to the value of the external forced load that should be attention to this value. Another important consequence is that the influence of the microtubule curvature parameter on the relative frequency changes of the living substructure is hardly depended on the value of the time-dependent viscoelastic property, that researchers in the analysis of the microtubule should be attention to this important issue.Communicated by Ramaswamy H. Sarma.