NYCSEA

Abstract: 

Polyphenols are a large collection of bioactive chemicals that possess more than one phenolic hydroxyl (-OH) group linked to aromatic rings. They are rich metabolites in plants that play important roles in defense systems and signaling. They are found mostly in the vacuoles of cells. From these, they can be swiftly mobilized and diffuse across biological membranes.

A unique structure defines the function of polyphenols. Often they contain other functional groups, which alter how they respond to other substances and how they behave toward antigens such as viruses causing periodontal diseases. Their molecules are formed in several rings joined together, making them thermodynamically and stereochemically stable. This design makes human cells particularly effective at getting rid of harmful chemicals that can injure cells. The mechanism occurs by either giving them an electron to scavenge ROS or grabbing onto metals for chelation. Therefore, this process helps prevent microbes from destroying cells.

In this paper, molecular modeling was performed, specifically focusing on the stability and reactivity of polyphenols by checking electron transfer, hydrogen atom transfer, metal chelation, and ROS scavenging. All of these were quantified using Density Functional Theory (DFT) in computational chemistry.

This theoretical and computational framework provides vital insights into molecular optimization and charge distribution. This facilitates a more profound understanding of ROS scavenging and molecular behavior for oral health targeting periodontitis treatment.

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