Drug repurposing: identification of SARS-CoV-2 potential inhibitors by virtual screening and pharmacokinetics strategies.

INTRODUCTION: The coronavirus disease 2019 (COVID-19) pandemic caused global health, economic, and population loss. Variants of the coronavirus contributed to the severity of the disease and persistent rise in infections. This study aimed to identify potential drug candidates from fifteen approved antiviral drugs against SARS-CoV-2 (6LU7), SARS-CoV (5B6O), and SARS-CoV-2 spike protein (6M0J) using virtual screening and pharmacokinetics to gain insights into COVID-19 therapeutics. METHODOLOGY: We employed drug repurposing approach to analyze binding performance of fifteen clinically approved antiviral drugs against the main protease of SARS-CoV-2 (6LU7), SARS-CoV (5B6O), and SARS-CoV-2 spike proteins bound to ACE-2 receptor (6M0J), to provide an insight into the therapeutics of COVID-19. AutoDock Vina was used for docking studies. The binding affinities were calculated, and 2-3D structures of protein-ligand interactions were drawn. RESULTS: Rutin, hesperidin, and nelfinavir are clinically approved antiviral drugs with high binding affinity to proteins 6LU7, 5B6O, and 6M0J. These ligands have excellent pharmacokinetics, ensuring efficient absorption, metabolism, excretion, and digestibility. Hesperidin showed the most potent interaction with spike protein 6M0J, forming four H-bonds. Nelfinavir had a high human intestinal absorption (HIA) score of 0.93, indicating maximum absorption in the body and promising interactions with 6LU7. CONCLUSIONS: Our results indicated that rutin, hesperidin, and nelfinavir had the highest binding results against the proposed drug targets. The computational approach effectively identified SARS-CoV-2 inhibitors. COVID-19 is still a recurrent threat globally and predictive analysis using natural compounds might serve as a starting point for new drug development against SARS-CoV-2 and related viruses.

Development of an etching paste.

The recovery of erased identification marks is a problem for the forensic scientist, particularly with respect to vehicles and firearms. The widely accepted procedure for steel imprints is to use Fry's reagent. The present study examined the possibility of forming a paste that may be easier to use. The paste proved to be as effective as liquid in most cases, and often gave better results. The ease of using the paste gives it distinct advantages over liquid reagent.

Restoration of stamp marks on steel components.

Stamp marks are used as a unique identification for a range of items, but these can be erased for criminal activities. Erased marks can sometimes be recovered by etching or magnetic means. The present study looked at the application of Fry's reagent to recover erased marks from steel. The investigation also demonstrated that Fry's reagent can deteriorate on storing and will require a longer etching time. The effect of different applied forces of stamping was investigated, and the depth of the underlying deformation was determined by etching after varying degrees of metal removal. The amount of metal needing to be removed depends on the force applied to the die. Metal removal also affects the time needed for recovery. The underlying structural change remains as a hidden identification mark, and could potentially be used by manufacturers as an unseen identifier. A model for the underlying deformation is proposed.