In silico testing of C9H12ClNO2 and C6H5Cl2NO as derivatives of acetaminophen using molecular docking method
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 wil...
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| Format: | Article |
| Language: | English |
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Society of Land Measurements and Cadastre from Transylvania (SMTCT)
2024-03-01
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| Series: | Notulae Scientia Biologicae |
| Subjects: | |
| Online Access: | https://www.notulaebiologicae.ro/index.php/nsb/article/view/11632 |
| _version_ | 1797231353912098816 |
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| author | 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 |
| author_facet | 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 |
| author_sort | Juan LORELL |
| collection | DOAJ |
| description |
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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| first_indexed | 2024-04-24T15:43:02Z |
| format | Article |
| id | doaj.art-a53d8574dffa4eb789e3594bc9a16aa5 |
| institution | Directory Open Access Journal |
| issn | 2067-3264 |
| language | English |
| last_indexed | 2024-04-24T15:43:02Z |
| publishDate | 2024-03-01 |
| publisher | Society of Land Measurements and Cadastre from Transylvania (SMTCT) |
| record_format | Article |
| series | Notulae Scientia Biologicae |
| spelling | doaj.art-a53d8574dffa4eb789e3594bc9a16aa52024-04-01T18:33:38ZengSociety of Land Measurements and Cadastre from Transylvania (SMTCT)Notulae Scientia Biologicae2067-32642024-03-0116110.55779/nsb16111632In silico testing of C9H12ClNO2 and C6H5Cl2NO as derivatives of acetaminophen using molecular docking methodJuan LORELL0Kathy IVANA1Joselyn P.W. TANOTO2Michael MICHAEL3Sarah JESCIKA4Nicolaas R.P. GAUTAMA5Olivia TJOA6Keisha ALINA7Arli A. PARIKESIT8Fandi SUTANTO9Indonesia International Institute of Life Sciences, School of Life Sciences, Department of Bioinformatics, Pulomas Barat Kav 88, East JakartaIndonesia International Institute of Life Sciences, , School of Life Sciences, Department of Biomedicine, Pulomas Barat Kav 88, East JakartaIndonesia International Institute of Life Sciences, , School of Life Sciences, Department of Biomedicine, Pulomas Barat Kav 88, East JakartaIndonesia International Institute of Life Sciences, , School of Life Sciences, Department of Biomedicine, Pulomas Barat Kav 88, East JakartaIndonesia International Institute of Life Sciences, School of Life Sciences, Department of Biotechnology, Pulomas Barat Kav 88, East JakartaIndonesia International Institute of Life Sciences, School of Life Sciences, Department of Bioinformatics, Pulomas Barat Kav 88, East JakartaIndonesia International Institute of Life Sciences, , School of Life Sciences, Department of Biomedicine, Pulomas Barat Kav 88, East JakartaIndonesia International Institute of Life Sciences, , School of Life Sciences, Department of Biomedicine, Pulomas Barat Kav 88, East JakartaIndonesia International Institute of Life Sciences, School of Life Sciences, Department of Bioinformatics, Pulomas Barat Kav 88, East JakartaIndonesia International Institute of Life Sciences, School of Life Sciences, Department of Pharmacy, Pulomas Barat Kav 88, East Jakarta 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. https://www.notulaebiologicae.ro/index.php/nsb/article/view/11632active regioncomputational approachfever reductionfunctional group alterationligand-receptor recognitionmolecular docking |
| spellingShingle | 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 In silico testing of C9H12ClNO2 and C6H5Cl2NO as derivatives of acetaminophen using molecular docking method Notulae Scientia Biologicae active region computational approach fever reduction functional group alteration ligand-receptor recognition molecular docking |
| title | In silico testing of C9H12ClNO2 and C6H5Cl2NO as derivatives of acetaminophen using molecular docking method |
| title_full | In silico testing of C9H12ClNO2 and C6H5Cl2NO as derivatives of acetaminophen using molecular docking method |
| title_fullStr | In silico testing of C9H12ClNO2 and C6H5Cl2NO as derivatives of acetaminophen using molecular docking method |
| title_full_unstemmed | In silico testing of C9H12ClNO2 and C6H5Cl2NO as derivatives of acetaminophen using molecular docking method |
| title_short | In silico testing of C9H12ClNO2 and C6H5Cl2NO as derivatives of acetaminophen using molecular docking method |
| title_sort | in silico testing of c9h12clno2 and c6h5cl2no as derivatives of acetaminophen using molecular docking method |
| topic | active region computational approach fever reduction functional group alteration ligand-receptor recognition molecular docking |
| url | https://www.notulaebiologicae.ro/index.php/nsb/article/view/11632 |
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