Effect of Positional Isomerism on Some Alcohol Based Drug towards Anti-Viral Activity against SARS-Cov-2: A Molecular Modeling Based Investigation

The severe acute respiratory syndrome coronavirus 2, better known as COVID-19, has become a major health concern worldwide. It has challenged the global healthcare sector like anything. It appeared in Wuhan, China, around November 2019, had spread to almost 187 countries due to its highly contagious nature. Quarantine, isolation, mask, and other precautionary measures remain the sole obliging strategy to decline the person-to-person transmissions. Amidst the pandemic, drug repurposing by identifying therapeutically potent molecule from the collection of pre-existing molecules by molecular docking and DFT methods are certainly fast and handy. Herein, this paper is dealing with 5 hydroxy based drugs such as 5-isopropyl-2-methylphenol (Carvacrol), 3-isopropyl-6-methylbenzene-1,2-diol, 2-isopropyl-5-methylbenzene-1,4-diol, 5-isopropyl-2-methylbenzene-1,3-diol, 2-isopropyl-5-methylbenzene-1,3-diol to discover the new possible COVID-19 inhibitors. The proteases PDB, e.g., 5r7y is used as hosts to calculate the interactions with hydroxy-based drugs as guests. Our research shows that 5-isopropyl-2-methylbenzene-1,3-diol is the most active, having binding energy –6.46 kcal/mol against 5r7y of SARS-CoV-2. Hence it is assumed that increasing number of alcohol group make the system more preferable towards SARS-CoV-2 protease protein 5r7y. It was also observed that relative binding energy among these alcohol-based drugs is further tuned by their positional isomerism property.

meso-Expanded Co(III)corroles through Suzuki-Miyaura couplings: Synthesis and tunable electrocatalytic hydrogen evolutions and oxygen reductions

In this study, four meso-expanded Co(III)corroles at meta-positions through Suzuki–Miyaura coupling reactions and their structural characterization are successfully accomplished and reported. An analysis of the structure–property relationships by spectroscopy, electrochemistry and electrochemical catalysis demonstrate how the positional isomerism influence the electronic structure and their catalytic behaviors of hydrogen evolution reactions (HERs) and oxygen reduction reactions (ORRs).

Dispiroacridine-indacenobisthiophenes positional isomers: Impact of the bridge on the physicochemical properties

We report the influence of positional isomerism on the electronic (electrochemical HOMO/LUMO energy levels), photophysical and physical properties (molecular organization, crys¬¬tallinity and phase transitions) and charge transport properties of dispiroacridine-in¬da¬ce¬no¬bis¬thio¬phene...

An effect of positional isomerism of benzoic acid derivatives on antibacterial activity against Escherichia coli

This study demonstrated the effect of positional isomerism of benzoic acid derivatives against E. coli ATCC 700728 with the serotype O157. The addition of hydroxyl and methoxyl substituents weakened the effect of acids against E. coli with respect to benzoic acid (except 2-hydroxybenzoic). The connection of the hydroxyl group at the second carbon atom in the benzoic ring reduced the time needed to kill bacterial cells. Phenolic acids with methoxyl substitutes limited the biofilm formation by E. coli to a greater extent than hydroxyl derivatives. The most significant influence on the antibacterial activity of phenolic acids has the type of substituent attached to the benzoic ring, their number, and finally the number of carbon atoms at which the functional group is located.