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

Ismi Farah Syarifah(1*), Yani Suryani(2), Ghea Gema Adzani(3), Isma Dwi Kurniawan(4), Opik Taupiqurrohman(5)

(1) Biology Study Program, Faculty of Science, UIN Sultan Maulana Hasanuddin, Jl. Raya Syeh Nawawi Bantaniy No. 30, Banten, Indonesia, 42118, Indonesia
(2) Department of Biology, Faculty of Science and Technology, UIN Sunan Gunung Djati, Jl. AH. Nasution, No. 105, Bandung, West Java, Indonesia, 40614, Indonesia
(3) Department of Biology, Faculty of Science and Technology, UIN Sunan Gunung Djati, Jl. AH. Nasution, No. 105, Bandung, West Java, Indonesia, 40614, Indonesia
(4) Department of Biology, Faculty of Science and Technology, UIN Sunan Gunung Djati, Jl. AH. Nasution, No. 105, Bandung, West Java, Indonesia, 40614, Indonesia
(5) Department of Medical Laboratory Technology, Sekolah Tinggi Analis Bakti Asih, Jl. Padasuka Atas No. 233, Bandung, West Java, Indonesia 40192 Department of Biotechnology, Postgraduate Program, Universitas Padjadjaran, Jl. Dipati Ukur No. 35, Bandung, West Java, Indonesia, 40312, Indonesia
(*) Corresponding Author


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.


Pharmacophore, monoterpene, Melaleuca Leucadendra, Sars CoV-2

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