Arief Hidayatullah, Wira Eka Putra, S. Sustiprijatno, Galuh Wening Permatasari, Wa Ode Salma, Diana Widiastuti, Hendra Susanto, Bayyinatul Muchtaromah, Dewi Ratih Tirto Sari, Febby Nurdiya Ningsih, Muhammad Fikri Heikal, Alyana Mahdavikia Rosyada Yusuf, Aliyya Suci Arizona
Dengue caused by the dengue virus (DENV) is a severe health problem in tropical regions such as Southeast Asia, especially Indonesia. Indonesian have used rhizome as traditional medicine for 1300 years. This study investigated the compounds from Kaempferia galanga, Curcuma longa, Zingiber officinale, Curcuma aeruginosa, Curcuma zanthorrhiza, Alpinia galanga, and Allium sativum as antivirals agents, explicitly targeting the DENV envelope protein to inhibit viral fusion. This study involved 121 bioactive compounds and DENV2"s prefusion envelope protein. The virtual screening and molecular docking were done through occupied the Lipinski rule of five checker (http://www.scfbio-iitd.res.in/software/ drugdesign/lipinski.jsp) and AutoDock Vina (https://pyrx.sourceforge.io/) respectively. The top nine compounds with the strongest binding affinity were galangin, kampferide, demetoxy curcumin, bisdemethoxycurcumin, β-selinene, 6-(hydroxymethyl)-1,4,4-trimethylbicyclo[3.1.0]hexan-2-ol, piperine, estra-1,3, 5(10)-trien-17β-ol, and curcumin. These compounds" affinity values were significantly lower, around 45-62%, than chloroquine. Most of them interact with the kl hairpin and hydrophobic pocket formed by residues Val130, Leu135, Phe193, Leu198, and Phe279of critical domains that can interfere with the conformational change and rearrangement of protein dimer in the post-fusion stage. This study suggested that the galangin, demethoxycurcumin, and bisdemethoxycurcumin are considered the most potential compounds to be developed as anti-prefusion E DENV2 low-affinity and intense interaction with those. © 2021. All Rights Reserved.
Department of Biology, Faculty of Mathematics and Natural Sciences, Universitas Negeri Malang, East Java, Indonesia; Department of Biotechnology, Faculty of Mathematics and Natural Sciences, Universitas Negeri Malang, East Java, Indonesia; Indonesian Center for Agricultural Biotechnology and Genetic Resources Research and Development, East Java, Indonesia; Indonesian Research Institute for Biotechnology and Bioindustry, West Java, Bogor, Indonesia; Department of Nutrition, Faculty of Public Health, Halu Oleo University, Indonesia; Departmentof Chemistry, Faculty of Mathematics and Natural Science, Universitas Pakuan, East Java, Indonesia; Department of Biology, Faculty of Science and Technology, Universitas Islam Negeri Maulana Malik Ibrahim, East Java, Indonesia; Department of Biology, Faculty of Mathematics and Natural Sciences, Brawijaya University, Indonesia; Research center of Smart Molecule of Natural Genetics Resources, Brawijaya University, Indonesia; Center of Pharmaceutical and Medical Technology, Agency for the Assessment and Application of Technology (BPPT), Serpong, South Tangerang, Indonesia
