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Pharmacophore Analysis of Monoterpene Melaleuca leucadendra as an Inhibitor for 3CLPro of the SARS-CoV-2

Jurnal Biodjati · Vol. 7 No. 2 (2022) · pp. 259–267

DOI
10.15575/biodjati.v7i2.20496
ISSN
2541-4208, 2548-1606
Published
2022-11-30
Publisher
UIN Sunan Gunung Djati Bandung
Language
eng

Abstract

The monoterpene compound has been reported to have antiviral activities. This study aimed to test the monoterpene compound in Melaleuca leucadendra to inhibit the SARS-CoV-2 virus. The monoterpenes tested were α-Pinene, β-Pinene, Linalool, α-Terpineol, and Terpinene-4-Ol. The method used was computational through pharmacophore analysis. The indicator for the quality of the compound was the fit score. A fit score of more than 50% indicates a good-quality compound, while a fit score of less than that indicates a poor-quality compound. Based on the analysis results, the monoterpene compound in Melaleuca leucadendra can potentially inhibit the SARS-CoV-2 virus directly through the inhibition of 3C-like protease. The linalool showed a fit score of 55% with interactions of hydrophobic, electrostatic, and hydrogen bonds. All the compounds did not inhibit the metabolic process and were safe, possibly having no side effects based on ADMET analysis.

Keywords

Collaboration network of the authors

40 authors · 124 co-authorship links · showing the 40 most connected

Hover or tap a name to highlight its co-authors. Double-click to open the author's page.

  • Padjadjaran University
  • Universitas Halu Oleo
  • Affiliation unknown
  • Different organisations
  • Same organisation
  • Affiliation unknown
  • Thicker line = more joint articles · bigger circle = more articles
Show as table
Co-authorOrganisationJoint articles
Rahmat Taufiq Mustahiq AkbarAffiliation unknown4
Tri CahyantoAffiliation unknown3
Iman HernamanPadjadjaran University3
Astuti KusumoriniAffiliation unknown3
Musa'adah Musa'adahAffiliation unknown2
Adisty Virakawugi DarniwaAffiliation unknown2
Ateng SupriyatnaAffiliation unknown2
sumiyati Sa’adahAffiliation unknown2
Ahmad Zaenal EpendiAffiliation unknown2
Fauziah Qurota AyuniAffiliation unknown2
Muhammad YusufUniversitas Halu Oleo2
Toto SubrotoAffiliation unknown2
Sukma NuswantaraAffiliation unknown2
Dina AmaliaAffiliation unknown2
Firman RezaldiAffiliation unknown2
Ida KinasihAffiliation unknown2
Muna MumtazahAffiliation unknown1
Muhammad Wisnu BurhanuddinAffiliation unknown1
Cecep HidayatAffiliation unknown1
Opik Taupik KurahmanAffiliation unknown1
Mashuri MasriAffiliation unknown1
Astri YuliawatiAffiliation unknown1
Lusi HaerunnisaAffiliation unknown1
Asep SupriadinAffiliation unknown1
Epa PaujiahAffiliation unknown1
Maratus SolikhaAffiliation unknown1
Nisrina HasnaAffiliation unknown1
Opik Taufiqurrahman4Affiliation unknown1
Listia Wati SophiaAffiliation unknown1
Rahmat Taufiq Mustahiq AkbarAffiliation unknown1
Amalia KhoirAffiliation unknown1
Poniah AndayaningsihAffiliation unknown1
Ida RohimahAffiliation unknown1
Neng Hilma HamidahAffiliation unknown1
Liberty ChaidirAffiliation unknown1

Affiliations come from OpenAlex; journal OAI-PMH metadata carries none. Authors without an OpenAlex ID are matched by name, which can merge or split people.

Metadata source: OAI-PMH (metadata jurnal) https://journal.uinsgd.ac.id/index.php/biodjati/oai, first harvested 7 Nov 2026, last seen 8 Nov 2026.
Original metadata (oai_dc) 
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	<dc:title xml:lang="en-US">Pharmacophore Analysis of Monoterpene Melaleuca leucadendra as an Inhibitor for 3CLPro of the SARS-CoV-2</dc:title>
	<dc:creator>Syarifah, Ismi Farah</dc:creator>
	<dc:creator>Suryani, Yani</dc:creator>
	<dc:creator>Adzani, Ghea Gema</dc:creator>
	<dc:creator>Kurniawan, Isma Dwi</dc:creator>
	<dc:creator>Taupiqurrohman, Opik</dc:creator>
	<dc:subject xml:lang="en-US">Pharmacophore</dc:subject>
	<dc:subject xml:lang="en-US">monoterpene</dc:subject>
	<dc:subject xml:lang="en-US">Melaleuca Leucadendra</dc:subject>
	<dc:subject xml:lang="en-US">Sars CoV-2</dc:subject>
	<dc:description xml:lang="en-US">The monoterpene compound has been reported to have antiviral activities . This study aimed to test the monoterpene compound in Melaleuca leucadendra to inhibit the SARS-CoV-2 virus. The monoterpenes tested were α-Pinene, β-Pinene, Linalool, α-Terpineol, and Terpinene-4-Ol. The method used was computational through pharmacophore analysis. The indicator for the quality of the compound was the fit score. A fit score of more than 50% indicates a good-quality compound, while a fit score of less than that indicates a  poor-quality compound. Based on the analysis results, the monoterpene compound in Melaleuca leucadendra can potentially inhibit the SARS-CoV-2 virus directly through the inhibition of 3C-like protease. The linalool showed a fit score of 55% with interactions of hydrophobic, electrostatic, and hydrogen bonds. All the compounds did not inhibit the metabolic process and were safe, possibly having no side effects based on ADMET analysis.</dc:description>
	<dc:publisher xml:lang="en-US">UIN Sunan Gunung Djati Bandung</dc:publisher>
	<dc:date>2022-11-30</dc:date>
	<dc:type>info:eu-repo/semantics/article</dc:type>
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	<dc:type xml:lang="en-US">Peer-reviewed Article</dc:type>
	<dc:format>application/pdf</dc:format>
	<dc:identifier>https://journal.uinsgd.ac.id/index.php/biodjati/article/view/20496</dc:identifier>
	<dc:identifier>10.15575/biodjati.v7i2.20496</dc:identifier>
	<dc:source xml:lang="en-US">Jurnal Biodjati; Vol. 7 No. 2 (2022): November; 259-267</dc:source>
	<dc:source xml:lang="id-ID">Jurnal Biodjati; Vol 7 No 2 (2022): November; 259-267</dc:source>
	<dc:source>2541-4208</dc:source>
	<dc:source>2548-1606</dc:source>
	<dc:language>eng</dc:language>
	<dc:relation>https://journal.uinsgd.ac.id/index.php/biodjati/article/view/20496/7853</dc:relation>
	<dc:rights xml:lang="en-US">Copyright (c) 2022 Jurnal Biodjati</dc:rights>
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