Computer-Aided Drug Design Of Potential Neuraminidase Inhibitors From Plant Extracts

Muchtaridi, Muchtaridi (2013) Computer-Aided Drug Design Of Potential Neuraminidase Inhibitors From Plant Extracts. PhD thesis, Universiti Sains Malaysia.

Download (360kB) | Preview


Neuraminidase (NA) of influenza virus is responsible for the proliferation and infections of the virus progeny, prompting several efforts to discover and optimize new neuraminidase inhibitors. The main aim of this study is to discover new potential neuraminidase inhibitor from the natural product source using computeraided (pharmacophore modelling-molecular docking) drug design method combined with bioassay-guided isolation. Two Hypogen models were selected as screening sievers (ROC AUC =0.91 and 0.80; ݎ଻଴ ଶ = 0.92 and 0.90). These models were integrated with molecular docking to screen 3000 compounds from NADI database. Virtual screening results showed that xanthone derivatives from G. mangostana (mangosteen) were the top hits, thus provide rationale to select this plant for further isolation. Seven compounds obtained from mangosteen showed inhibition more than 80 % by bioassay-guided isolation. The potency of neuraminidase (NA) (C. perfringens-NA and H1N1-NA) inhibitory effect in this study is as follows: garcinone D > -mangostin > -mangostin > garcinone C > 3-isomangostin > gartanin > 8-deoxygartanin. These seven compounds were favourably docked to the binding site of NA.

Item Type: Thesis (PhD)
Subjects: R Medicine > RS Pharmacy and materia medica > RS1-441 Pharmacy and materia medica
Divisions: Pusat Pengajian Sains Farmasi (School of Pharmacy) > Thesis
Depositing User: Mr Mohammad Harish Sabri
Date Deposited: 29 Mar 2019 07:52
Last Modified: 12 Apr 2019 05:26

Actions (login required)

View Item View Item