PLoS ONE (2019)
Update date:2022-08-29
Topics:
Silva, Sebasti?o Gomes
Da Costa, Renato Araujo
Figueiredo, Pablo Luis B.
Do Socorro Barros Brasil, Davi
De Aguiar Andrade, Eloisa Helena
De Oliveira, Mozaniel Santana
De Carvalho, Raul Nunes
Da Cruz, Jorddy Neves
De Jesus Chaves Neto, Antonio Maia
Nascimento, Lidiane Diniz
The essential oils of the fresh and dry flowers, leaves, branches, and roots of Lippia thymoides were obtained by hydrodistillation and analyzed using gas chromatography (GC) and GC-mass spectrometry (MS). The acetylcholinesterase inhibitory activity of the essential oil of fresh leaves was investigated on silica gel plates. The interactions of the key compounds with acetylcholinesterase were simulated by molecular docking and molecular dynamics studies. In total, 75 compounds were identified, and oxygenated monoterpenes were the dominant components of all the plant parts, ranging from 19.48% to 84.99%. In the roots, the main compounds were saturated and unsaturated fatty acids, having contents varying from 39.5% to 32.17%, respectively. In the evaluation of the anticholinesterase activity, the essential oils (detection limit (DL) = 0.1 ng/spot) were found to be about ten times less active than that of physostigmine (DL = 0.01ng/spot), whereas thymol and thymol acetate presented DL values each of 0.01 ng/spot, equivalent to that of the positive control. Based on the docking and molecular dynamics studies, thymol and thymol acetate interact with the catalytic residues Ser203 and His447 of the active site of acetylcholinesterase. The binding free energies (ΔGbind) for these ligands were -18.49 and -26.88 kcal/mol, demonstrating that the ligands are able to interact with the protein and inhibit their catalytic activity.
View MoreGuangxi Bonger Pharmaceutical Co., Ltd
website:http://napo.lookchem.com/
Contact:+86-18817331185
Address:Donghai Industrial Zone, Tiandong Country,Guangxi,China
website:http://www.acrospharmatech.com
Contact:+1-3234804688
Address:Flat/RM 1502,Easey Commercial building 253-261 Hennessy Road,Wanchai,HongKong
Hangzhou GreenCo Science & Technology Co., Ltd.
Contact:86-571-88257303
Address:1713 Room,Jingui Building,Gudun Road,Xihu District,Hangzhou,China
jiangsu hualin chemical co.,ltd.
Contact:86-25-87787402
Address:jaingsu,china
Contact:+86-571-87010026
Address:202, Zhenhua Road,
Doi:10.1016/0009-2614(87)80569-9
(1987)Doi:10.1021/jacs.8b06603
(2018)Doi:10.1039/c9tc05991a
(2020)Doi:10.1016/S0008-6215(00)83545-4
(1976)Doi:10.1016/S1381-1169(02)00512-5
(2003)Doi:10.1002/anie.201701947
(2017)