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Journal : CHEMPUBLISH JOURNAL

Molecular docking, prediction of drug-likeness properties, and toxicity risk assessment of compounds from Cinnamomum zeylanicum as inhibitors of Dengue DEN2 NS2B/NS3. Frimayanti, Neni; Fernando, Armon; Rahmah, Rizka I’zaa; Iskandar, Benni
Chempublish Journal Vol. 9 No. 2 (2025): Chempublish Journal (July - December)
Publisher : Department of Chemistry, Faculty of Science and Technology Universitas Jambi

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22437/chp.v9i2.43598

Abstract

Dengue hemorrhagic fever (DHF) is a serious mosquito-borne disease caused by the dengue virus, most often transmitted by the bite of female Aedes aegypti mosquitoes. In Indonesia, the number of DHF cases has steadily increased since the disease was first reported, underscoring the urgent need for effective treatments. This study used in silico methods to explore the potential of three bioactive compounds from Cinnamomum zeylanicum i.e. cinnamaldehyde, α-terpineol, and chavicol as inhibitors of the dengue virus NS2B/NS3 protease and evaluated their drug-likeness and potential toxicity. The compounds sourced from the NADI database were compared with panduratin A as a positive control. Molecular docking was performed using the Molecular Operating Environment (MOE) 2023.0901 software, and drug-likeness and toxicity predictions were performed using SwissADME and Protox-II. Among the tested compounds, α-terpineol exhibited the strongest potential to inhibit NS2B/NS3, while all three met the standard drug-likeness criteria. Notably, α-terpineol demonstrated the most favorable safety profile compared to cinnamaldehyde, chavicol, and panduratin A.
Co-Authors Achmad, Audia Ichsania Adelina Simatupang Agustini, Tiara Tri Alfayutia, Windi Ali Affan Silalahi Almi, Vinny Juliandi Amelia, Sabina Rizky Ami Sari, Rosi Anabesi, Mazaya Putri Ananta, Levina Andjelie, Tiara Anggraini, Haryeni Sastra Anggraini, Silvana Anita Lukman Anita Lukman Antasya, Vaylia Ariani, Lusiana Armon Fernando Arpina, Melka Febby Aufa, Safira AULIA, FIRDA Aulia, Natasya Aulia, Zulikho Azela, Lala Azkiyah, Revina Tasya Bulan, Bulan Dea Dwi Putri Deni Anggraini Dwi, Kurnia Edi Yunara Eka Putra Eka Saputri Nst, Sandry Emma Susanti Faridah, Wardatil Febrian, Roby Ferdy Firmansya Ferdy Firmansyah Fikri Maulana Fikri Maulana, Fikri Fitri Renovita Fitri, Rindu Rahmatul FRANSISKA, ELLA Furi, Mustika Haiyul Fadhli Handini, Wigati Hanum, Widia Helfina, Syelfi Hendra, Rudi Hidayati, Kismira Hidayati, Nabila Nur Hijriyah, Ananda Juhaifa Humairaq, Shakira Ihsan Ikhtiaruddin Ihsan Ikhtiarudin Ihsanul Hafiz Indah Lestari, Indah Indra Ginting Inggrid. P, Debora Irfan Maulana, Irfan Ismail Marzuki Khairil Armal Kirana, Fharisti Leny Leny Leny Leny Leny Leny Leny Leny, Leny Leny, Leny Lismarianti, Lismarianti Maghfirah, Wahyi Mardani, Atika Nurfadhila Marlind, Naya Mahesa Marvika, Shintia Maspat, Rinta Mayang, Rapi Melia Sari, Melia Meri Ernilawati mira febrina Mira Janita Mudia, Whulan Muhtadi, Wildan Khairi Muzdalifah, Siti Nababan, Herbet Nabilla, Revanalia Naibaho, Triana Putri Nasution, Meiliza Putri Nasution, Musyirna Rahmah Neni Frimayanti Ningsih, Fitra Ayu Nofriyanti - Nova Tantri Silalahi Noviana Suhery, Wira Novrianti, Nisa Nugraha, Fajar Muhammad Okla Elfitri Oktavianti, Mimi Otilia, Alisa Peng, Wei-Ching Peng-Wei, Ching Pulpa Susila, Afriani putra, fariz Putri, Amanda Herlina Putri, Atika Putri, Erra Manisa Putri, Nadila Putri, Rizka Luthfia Ananda Putri, Winda Masayu Rachel Anastasia R Hutabarat Raesa Tartilla Raesa Tartilla Rahayu, Adnin Rahma Dona Rahmadani, Sriayu Rahmadhani Rahmah, Rizka I’zaa Rahmidasari, Annisa Ramadhani, Nadea Zahra Reise Manninda Rensus Siagian Rickha Octavia Rizki, Mulia Romadhon, Laili Rona Syafira Rusnedy, Rahmayati S.Farm., M.Farm., Apt, Sondang Khairani Safri Safri Safri Safri Saharani, Liliana Sajja Wanda, Taqqia Salsabillah, Mutiara Sandra Tsalsabila Ananto, Deswita Septi Muharni Serlin Partika Sari Sidabutar, Santa Eni BR Silalahi, Nova Tantri Sisilawati, Kolista Sitanggang, Joanna Siti Fatimah Hanum Suprianto Suprianto Surboyo, Meircurius Dwi Condro Syukrani, Sabila Tarigan, Jacub Tetty Noverita Khairani Tetty Noverita Khairani Situmorang Thahira, Siffa Tiary N Sitohang Uci Tri Azelia Ulfa, Rodhia Uli Tamba, Evlyn Cyntia Usti, Angelika Utami, Zelvy Rahman wahyuni wahyuni Winata, Hanafis Sastra Wira Noviana Suhery Wirman, Citra Safitri Wulandari, Windya Yolanda Yolanda, Yolanda Zahira, Rifka Zalfa Desion, Aufa Zyzy Permata Dian