In silico testing of C9H12ClNO2 and C6H5Cl2NO as derivatives of acetaminophen using molecular docking method

• Published in: Notulae scientia biologicae Vol. 16; no. 1; p. 11632
• Main Authors: LORELL, Juan, IVANA, Kathy, TANOTO, Joselyn P.W., MICHAEL, Michael, JESCIKA, Sarah, GAUTAMA, Nicolaas R.P., TJOA, Olivia, ALINA, Keisha, PARIKESIT, Arli A., SUTANTO, Fandi
• Format: Journal Article
• Language: English
• Published: Cluj-Napoca Society of Land Measurements and Cadastre from Transylvania, SMTCT 31.03.2024; Society of Land Measurements and Cadastre from Transylvania (SMTCT)
• Subjects: Acetaminophen; active region; Analgesics; Bioavailability; computational approach; Computer applications; Effectiveness; fever reduction; functional group alteration; Functional groups; ligand-receptor recognition; Mode of action; Molecular docking; Molecular modelling; Pain; Paracetamol; Pharmacology; Receptors; Structural analysis
• ISSN: 2067-3264; 2067-3205; 2067-3264
• DOI: 10.55779/nsb16111632

Paracetamol, a commonly used analgesic and antipyretic medication, is well-known for its ability to relieve pain and reduce temperature. However, there is a constant push to improve its therapeutic efficacy, especially towards increasing its oral bioavailability. The increase in bioavailability will lead to a better reception of the drugs by the body. This research aims to provide valuable insights into the molecular mechanisms underlying paracetamol’s mode of action and propose novel strategies for enhancing its therapeutic effectiveness. We investigated the notion of functional group alteration by molecular docking as a strategy to increase the efficacy of paracetamol in this work. Using modern computational approaches, it could be conducted through the examination of the structural characteristics and active regions of paracetamol and its target receptors. Additionally, molecular docking simulations were used to examine the binding interactions between paracetamol and its target receptors, offering insights into the essential functional groups required for ligand-receptor recognition. Tests of several molecular docking techniques and scoring functions allowed the researchers to find potential alterations that might improve its pharmacological characteristics. By integrating structural analysis, molecular docking studies, and computational screening, the uncovering of promising modifications that can significantly improve paracetamol’s efficacy was expected. Ultimately, this work may lead to the development of next-generation analgesics with superior pharmacological profiles, providing enhanced pain relief and fever reduction for patients.