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

Juan LORELL; Kathy IVANA; Joselyn P.W. TANOTO; Michael MICHAEL; Sarah JESCIKA; Nicolaas R.P. GAUTAMA; Olivia TJOA; Keisha ALINA; Arli A. PARIKESIT; Fandi SUTANTO

doi:10.55779/nsb16111632

Authors

Juan LORELL Indonesia International Institute of Life Sciences, School of Life Sciences, Department of Bioinformatics, Pulomas Barat Kav 88, East Jakarta (ID)
Kathy IVANA Indonesia International Institute of Life Sciences, , School of Life Sciences, Department of Biomedicine, Pulomas Barat Kav 88, East Jakarta (ID)
Joselyn P.W. TANOTO Indonesia International Institute of Life Sciences, , School of Life Sciences, Department of Biomedicine, Pulomas Barat Kav 88, East Jakarta (ID)
Michael MICHAEL Indonesia International Institute of Life Sciences, , School of Life Sciences, Department of Biomedicine, Pulomas Barat Kav 88, East Jakarta (ID)
Sarah JESCIKA Indonesia International Institute of Life Sciences, School of Life Sciences, Department of Biotechnology, Pulomas Barat Kav 88, East Jakarta (ID)
Nicolaas R.P. GAUTAMA Indonesia International Institute of Life Sciences, School of Life Sciences, Department of Bioinformatics, Pulomas Barat Kav 88, East Jakarta (ID)
Olivia TJOA Indonesia International Institute of Life Sciences, , School of Life Sciences, Department of Biomedicine, Pulomas Barat Kav 88, East Jakarta (ID)
Keisha ALINA Indonesia International Institute of Life Sciences, , School of Life Sciences, Department of Biomedicine, Pulomas Barat Kav 88, East Jakarta (ID)
Arli A. PARIKESIT Indonesia International Institute of Life Sciences, School of Life Sciences, Department of Bioinformatics, Pulomas Barat Kav 88, East Jakarta (ID) https://orcid.org/0000-0001-8716-3926
Fandi SUTANTO Indonesia International Institute of Life Sciences, School of Life Sciences, Department of Pharmacy, Pulomas Barat Kav 88, East Jakarta (ID)

DOI:

https://doi.org/10.55779/nsb16111632

Keywords:

active region, computational approach, fever reduction, functional group alteration, ligand-receptor recognition, molecular docking, paracetamol, pharmacological characteristics, therapeutic efficacy

Abstract

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.

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