Computational Study on the Mechanism of Caffeine-Aspirin Molecular Interaction in Balur Coffee 1

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Computational Study on the Mechanism of Caffeine-Aspirin Molecular Interaction in Balur Coffee 1

Balur therapy is a method used to remove toxins in the form of free radicals present in the human body. Balur is a Javanese medicinal method that has been developed to improve the quality of life. Balur uses natural ingredients as free radical scavenging and components of aromatic chemical compounds such as amino acids and other aromatic compounds. The body of a person undergoing the balur therapy must lie on a copper plate and this therapy is believed to have the potential to reduce or inhibit the effects of inflammation in the body.

Balur 1 coffee contains caffeine and aspirin, in the process of using caffeine which is a heterocyclic alkaloid in the methylxanthine group, and by definition means an organic compound containing nitrogen with a two-ring or dual-cyclic structure. Aspirin or acetylsalicylic acid (acetosal) is a type of drug that is often used as an analgesic compound (pain or pain barrier), antipyretic (fever medicine), and anti-inflammatory (inflammatory drug). Inflammation is an immune response to local tissues caused by injury or damage caused by certain factors, which function to destroy, reduce infectious agents that damage tissue and play a role in the regeneration process of the injured tissue.

Previous researchers have explained the benefits of traditional medicine, namely Balur using coffee 1 for handling cases of inflammation in the human body, but the mechanism of interaction of chemical compounds in coffee 1 against pro-inflammatory proteins in the human body is not certain. This study aims to identify the molecular mechanism of the caffeine-aspirin interaction contained in coffee 1 as an anti-inflammatory agent, and to model the 3D structure of proinflammatory agent proteins in the human body through a computational approach.
Based on this study, it was explained that the caffeine-aspirin ligand complex contained in Balur 1 coffee has the potential as an anti-inflammatory agent in the human body, through the binding and inhibition mechanism of pro-inflammatory protein biological activity, these proteins consist of PTGS1, PTGS2, and ADOR2A, each composed of a tertiary structure consisting of 1 and 2 chains.

Source : news.unair.ac.id
Authors: Viol Dhea Kharisma, Teguh Hari Sucipto, et al.

Detailed information about this scientific article can be seen at: Article Title: Molecular Mechanism of Caffeine-Aspirin Interaction in Kopi Balur 1 as Anti-Inflammatory Agent: A Computational Study https://medicopublication.com/index.php/ijfmt/article/view / 12274

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