期刊
MOLECULES
卷 27, 期 3, 页码 -出版社
MDPI
DOI: 10.3390/molecules27030653
关键词
phytochemicals; Dengue virus; NS2B; NS3 protein; molecular docking; molecular dynamics
资金
- Basic Science Research Program through the National Research Foundation of Korea (NRF) - Ministry of Education [NRF-2020R1I1A2066868]
- National Research Foundation of Korea (NRF) - Korea government (MSIT) [2020R1A5A201941311]
This paper presents a computational analysis to discover effective inhibitors for Dengue virus infection using virtual screening and molecular dynamics. Phellodendroside, quercimeritrin, and quercetin-7-O-rutinoside were identified as potential compounds based on their binding free energy. The study also investigated the pharmacological properties of these compounds and found no toxicity.
The spread of the Dengue virus over the world, as well as multiple outbreaks of different serotypes, has resulted in a large number of deaths and a medical emergency, as no viable medications to treat Dengue virus patients have yet been found. In this paper, we provide an in silico virtual screening and molecular dynamics-based analysis to uncover efficient Dengue infection inhibitors. Based on a Google search and literature mining, a large phytochemical library was generated and employed as ligand molecules. In this investigation, the protein target NS2B/NS3 from Dengue was employed, and around 27 compounds were evaluated in a docking study. Phellodendroside (-63 kcal/mole), quercimeritrin (-59.5 kcal/mole), and quercetin-7-O-rutinoside (-54.1 kcal/mole) were chosen based on their binding free energy in MM-GBSA. The tested compounds generated numerous interactions at Lys74, Asn152, and Gln167 residues in the active regions of NS2B/NS3, which is needed for the protein's inhibition. As a result, the stable mode of docked complexes is defined by various descriptors from molecular dynamics simulations, such as RMSD, SASA, Rg, RMSF, and hydrogen bond. The pharmacological properties of the compounds were also investigated, and no toxicity was found in computational ADMET properties calculations. As a result, this computational analysis may aid fellow researchers in developing innovative Dengue virus inhibitors.
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