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090			_aB-19484
245	1	0	_aAnti-Dengue Screening on Several Vietnamese Medicinal Plants: Experimental Evidences and Computational Analyses
490	0		_vChemistry & BioDiversity, 19(7), p.e202101026, 2022
520	3		_aWorldwide, medicinal plants have been known for economic and geographical advantages, thus possibly holding potentiality against dengue hemorrhagic fever. The methanol/water extracts from different parts of fourteen Vietnam-based plant species were subjected for experimental screening on anti-dengue activity using baby hamster kidney cells (BHK21)and plaque reduction neutralisation test (PRNT). Firstly, the methanol/water extracts were tested against serotype dengue virus DENV-1. Seven out from nineteen extracts show the PRNT50 values less than 31.25 ?g/mL. Four of the above extracts namely from Euphorbia hirta, Cordyline terminalis, Carica papaya, and Elaeagnus latifolia were chosen for testing against the serotype DENV-2. All of them exhibit good activity with the PRNT50 values less than 31.25 ?g/ml, which were further fractionated to obtain hexane, ethyl acetate and butanol fractions. Anti-dengue virus activity of the fractions against four serotypes DENV-1, -2, -3 and -4 was evaluated. As results, the ethyl acetate fraction of Elaeagnus latifolia is highly active against all four serotype viruses. The structural formulae of its nine constituents were input for molecular docking simulation. The docking-based order for static inhibitability is 6-3L6P>7-3L6P>9-3L6P>2-3L6P>3-3L6P?5-3L6P>9-3L6P>1-3L6P>8-3L6P; QSARIS-based analysis reveals the biocompatibility of the most promising ligands (4-7); ADMET-based analysis expects their pharmacological suitability. Exceptional finding on 2-3LKW hydrophilic interaction at Lys43 (with the associated Gibbs free energy of -10.3 kcal mol-1 ) raises an open explanation for inhibitory effects. The results encourage further investigations for more in-depth mechanisms and drug development, such as in vitro enzyme assays or in vitro clinical trials with natural substances from E. latifolia.
650	1	4	_a3LKW MOLECULAR DOCKING SIMULATION
650	1	4	_aCARICA PAPAYA
650	1	4	_aCORDYLINE TERMINALIS
650	1	4	_aDENGUE VIRUS
650	1	4	_aELAEAGNUS LATIFOLIA
650	1	4	_aEUPHORBIA HIRTA
650	1	4	_aDENGUE VIRUS-1 NS2B/NS3 PROTEASE
650	1	4	_aPLANT EXTRACT
650	1	4	_aSEROTYPES DENV-1, -2, -3, -4.
700	1	2	_aThao, T. T. P.
700	1	2	_aCo, N. Q.
700	1	2	_aAnh, H. N.
700	1	2	_aLuu, N. T.
700	1	2	_aHau, V. T. B.
700	1	2	_aThuy, N. T. T.
700	1	2	_aNhung, N. T. A.
856	4	0	_uhttps://drive.google.com/file/d/1L_Eszfv2oe9MH5S1RzmXcmn6WK33mjjO/view?usp=drivesdk _zPara ver el documento ingresa a Google con tu cuenta: @cicy.edu.mx
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