Idris, Nor Hashima
(2016)
Synthesis, Characterization And In Silico Studies Of Piperidone Derivatives: Dengue Protease Inhibitory Studies On Selected Compounds.
Masters thesis, Universiti Sains Malaysia.
Abstract
Komponen yang aktif daripada segi biologi 26(a-j) and 27(a-j) yang
mempunyai terbitan piperidone telah disintesis dengan mengabungkan terbitan
asetofenon dengan pelbagai terbitan 3,5-bis(arylidenepiperidin)-4-on dengan
kehadiran K2CO3 sebagai pemangkin dibawah tindak balas penggantian nukleofilik.
Sebatian yang disintesis diperolehi dengan purata hasil 58.00-89.90 % dan dicirikan
secara menyeluruh dengan IR, 1H NMR, 13C NMR, DEPT dan analisis unsur.
Struktur sebatian selanjutnya dikenal pasti dengan teknik spektroskopi 2D NMR
(COSY, HSQC dan HMBC) dan juga kristalografi sinar X. Sebatian yang disintesis
disaring secara maya menggunakan struktur model homologi Wilchapong melalui
kajian pendokan molekul dengan menggunakan AutoDock 4.2.5 untuk mendedahkan
mekanisme interaksi ikatan dan orientasi sebatian terhadap protease DENV2 NS2BNS3.
New biologically active compounds 26(a-j) and 27(a-j) comprising
piperidone derivatives were synthesized by incorporating acetophenone derivatives
with varies of 3,5-bis(arylidenepiperidine)-4-one derivatives in the presence of
K2CO3 as catalyst under nucleophilic substitution reaction. The synthesized
compounds were obtained in the range of 58.0-89.9 % yields and were fully
characterized by IR, 1H NMR, 13C NMR, DEPT and elemental analysis. The
structures of some compounds were further confirmed by 2D NMR (COSY, HSQC
and HMBC) spectroscopic techniques as well as X-ray crystallography. The
synthesized compounds were virtually screened using Wilchapong homology model
structure through molecular docking study by AutoDock 4.2.5 to disclose the binding
interaction mechanism and orientation of the compounds towards DENV2 NS2BNS3
protease.
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