Rigidity and Flexibility of Pyrazole, s-Triazole, and v-Triazole Derivative of Chloroquine as Potential Therapeutic against COVID-19

Based on the core unit of chloroquine, new types of N-heterocyclic compounds that are fused together have been made. The compounds were put into two groups. In series A, the five-member hetero-rings were directly connected to the core unit, while in series B, the CH2 group was used to make the five-member ring more flexible (series B). Using the Gaussian 09 programme, the DFT method with hybrid correlation functional (B3LYP) and 6-311 (d, p) basis sets were used to figure out how to optimize and measure the quantum chemical properties of molecules. The molecular overeating environment (MOE) programme is used to study molecular docking. The binding of flexible compounds shows that AC8, AC10, AC3, and AC5 have the strongest binding affinities compared to the other candidates, while the rigid molecules ARC10 and ARC6 have the lowest binding affinities. In general, the results of the binding affinity showed that the drugs and receptors being studied might have anti-Covid-19 properties. Likewise, the flexible compounds AC8, AC10, AC3, and AC5 had the lowest Ki values of those made and could be used as a treatment. Our virtual physicochemical evaluation of all compounds in series A and B showed that all of them met the limits for molecular weight, lipophilicity (MLogP 4.15, the octanol-water partition coefficient), and water solubility. In addition to MR, the number of H-bond acceptors and the PSA were both within the acceptable range. It seems that the number of rotatable bonds is the only physicochemical property that separates the compounds in series B. The scores of compounds AC3, AC4, AC7, AC8, AC11, and AC12 are outside the acceptable range when compared to the results of chloroquine as the parent compound. © 2023 by SPC (Sami Publishing Company).

Electrolysis Study Effect on Electrolyzed Water as Disinfectant and Sanitizer

The use of harmful alcohol-based disinfectants and sanitizers was a major concern throughout the CoVID-19 era. Frequent use of alcohol-based sanitizer can dry up the skin, and the effect is worsening for individuals with sensitive skin. Alcohol-based disinfectants are flammable and can ignite if used near a flame, spark, or other source of ignition. Using the electrolysis of sodium chloride (NaCl) aqueous solution method, this study aims to make Hypochlorous Acid (HOCl), a safe disinfectant and sanitizer. Two critical parameters were tested on the electrolysis effect of producing HOCl. The first is the amount of sodium chloride (NaCl) present, while the second is the type of electrode used, which are carbon, graphite, and titanium. The results showed that 10 grams of NaCl produces 50-200 ppm of HOCl, which is good for sanitizing purposes, and 30 grams of NaCl produces 500-800 ppm of HOCl, which is good for disinfecting purposes. The graphite electrode was also demonstrated to be capable of producing a clean HOCl solution. Using a UV-vis spectrophotometer, the effectiveness of the HOCl produced was determined, and it was discovered that HOCl is capable of killing bacteria. As a result, HOCl can be applied as a safe disinfectant and sanitizer in the fight against COVID-19.