Molecular docking and pharmacokinetics analysis of phytochemicals from Piper caninum as dengue NS2B-NS3 protease inhibitors
Dengue fever affects 390 million people each year. Currently, there is no specific medicine to treat this disease. Thus, the search for potential NS2B-NS3 protease in-hibitors has attracted increasing research interest. The dengue protease NS2B-NS3 was used as a molecular target because of its vital...
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| Format: | Article |
| Language: | English |
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Brawijaya University
2024
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| Online Access: | http://eprints.utm.my/108968/1/MuhammadHelmi2024_MolecularDockingandPharmacokineticsAnalysis.pdf |
| _version_ | 1824452075916886016 |
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| author | Mustafa, Nur Farhana Ajua Cheng, Kian Kai Razali, Siti Aisyah Nadri, Muhammad Helmi |
| author_facet | Mustafa, Nur Farhana Ajua Cheng, Kian Kai Razali, Siti Aisyah Nadri, Muhammad Helmi |
| author_sort | Mustafa, Nur Farhana Ajua |
| collection | ePrints |
| description | Dengue fever affects 390 million people each year. Currently, there is no specific medicine to treat this disease. Thus, the search for potential NS2B-NS3 protease in-hibitors has attracted increasing research interest. The dengue protease NS2B-NS3 was used as a molecular target because of its vital function in viral replication. Piper caninum belongs to the Piperaceae family, found inhabited in Malaysia and Indone-sia. This plant possesses various phytochemicals with various health benefits. How-ever, the anti-dengue activity of this plant is yet to be discovered. Therefore, the objective of this research is to evaluate the inhibitory activity of phytochemicals from P. caninum against NS2B-NS3 using in silico experimentation. Molecular docking using AutoDock Vina was utilized to identify the binding interaction of phytochem-icals on NS2B-NS3. SwissADME and ProTox-II web servers were used to analyse the ADMET (absorption, distribution, metabolism, excretion, and toxicity) of the phytochemicals. Results showed that cepharadione A, bornyl caffeate, and (+)-bornyl p-coumarate had comparable molecular interaction with the reference com-pound, curcumin. Analysis of in silico pharmacokinetics properties revealed that these phytochemicals have good pharmacokinetics profiles and excellent drug-abil-ity, which obeyed Lipinski’s Rule of Five. This study shows the potential inhibitory activity of the phytochemicals against NS2B-NS3 for a lead in the development of dengue inhibitors. |
| first_indexed | 2025-02-19T02:44:46Z |
| format | Article |
| id | utm.eprints-108968 |
| institution | Universiti Teknologi Malaysia - ePrints |
| language | English |
| last_indexed | 2025-02-19T02:44:46Z |
| publishDate | 2024 |
| publisher | Brawijaya University |
| record_format | dspace |
| spelling | utm.eprints-1089682025-01-20T02:38:48Z http://eprints.utm.my/108968/ Molecular docking and pharmacokinetics analysis of phytochemicals from Piper caninum as dengue NS2B-NS3 protease inhibitors Mustafa, Nur Farhana Ajua Cheng, Kian Kai Razali, Siti Aisyah Nadri, Muhammad Helmi Q Science (General) QR355 Virology Dengue fever affects 390 million people each year. Currently, there is no specific medicine to treat this disease. Thus, the search for potential NS2B-NS3 protease in-hibitors has attracted increasing research interest. The dengue protease NS2B-NS3 was used as a molecular target because of its vital function in viral replication. Piper caninum belongs to the Piperaceae family, found inhabited in Malaysia and Indone-sia. This plant possesses various phytochemicals with various health benefits. How-ever, the anti-dengue activity of this plant is yet to be discovered. Therefore, the objective of this research is to evaluate the inhibitory activity of phytochemicals from P. caninum against NS2B-NS3 using in silico experimentation. Molecular docking using AutoDock Vina was utilized to identify the binding interaction of phytochem-icals on NS2B-NS3. SwissADME and ProTox-II web servers were used to analyse the ADMET (absorption, distribution, metabolism, excretion, and toxicity) of the phytochemicals. Results showed that cepharadione A, bornyl caffeate, and (+)-bornyl p-coumarate had comparable molecular interaction with the reference com-pound, curcumin. Analysis of in silico pharmacokinetics properties revealed that these phytochemicals have good pharmacokinetics profiles and excellent drug-abil-ity, which obeyed Lipinski’s Rule of Five. This study shows the potential inhibitory activity of the phytochemicals against NS2B-NS3 for a lead in the development of dengue inhibitors. Brawijaya University 2024 Article PeerReviewed application/pdf en http://eprints.utm.my/108968/1/MuhammadHelmi2024_MolecularDockingandPharmacokineticsAnalysis.pdf Mustafa, Nur Farhana Ajua and Cheng, Kian Kai and Razali, Siti Aisyah and Nadri, Muhammad Helmi (2024) Molecular docking and pharmacokinetics analysis of phytochemicals from Piper caninum as dengue NS2B-NS3 protease inhibitors. Journal of Tropical Life Science, 14 (1). pp. 131-142. ISSN 2087-5517 http://dx.doi.org/10.11594/jtls.14.01.14 DOI:10.11594/jtls.14.01.14 |
| spellingShingle | Q Science (General) QR355 Virology Mustafa, Nur Farhana Ajua Cheng, Kian Kai Razali, Siti Aisyah Nadri, Muhammad Helmi Molecular docking and pharmacokinetics analysis of phytochemicals from Piper caninum as dengue NS2B-NS3 protease inhibitors |
| title | Molecular docking and pharmacokinetics analysis of phytochemicals from Piper caninum as dengue NS2B-NS3 protease inhibitors |
| title_full | Molecular docking and pharmacokinetics analysis of phytochemicals from Piper caninum as dengue NS2B-NS3 protease inhibitors |
| title_fullStr | Molecular docking and pharmacokinetics analysis of phytochemicals from Piper caninum as dengue NS2B-NS3 protease inhibitors |
| title_full_unstemmed | Molecular docking and pharmacokinetics analysis of phytochemicals from Piper caninum as dengue NS2B-NS3 protease inhibitors |
| title_short | Molecular docking and pharmacokinetics analysis of phytochemicals from Piper caninum as dengue NS2B-NS3 protease inhibitors |
| title_sort | molecular docking and pharmacokinetics analysis of phytochemicals from piper caninum as dengue ns2b ns3 protease inhibitors |
| topic | Q Science (General) QR355 Virology |
| url | http://eprints.utm.my/108968/1/MuhammadHelmi2024_MolecularDockingandPharmacokineticsAnalysis.pdf |
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