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Title: Molecular docking, synthesis and biological evaluation of ergosterylferulate as a HMG-CoA reductase inhibitor
Authors: Aziz, Syaikhul
Elfahmi, Elfahmi
A Soemardji, Andreanus
Sukrasno, Sukrasno
Keywords: Docking
HMG-CoA reductase
Issue Date: 10-May-2020
Publisher: Karachi:Pakistan Journal of Pharmaceutical Sciences, university of Karachi.
Citation: Aziz, S., & Soemardji, A. A. (2020). Molecular docking, synthesis and biological evaluation of ergosterylferulate as a HMG-CoA reductase inhibitor. Pakistan Journal of Pharmaceutical Sciences, 33(3).
Abstract: In the present study, ergosteryl-ferulate (5), oryzanol analog was evaluated for its possibility as the inhibitor of HMG-CoA reductase (HMGR), through in silico and in vitro approach. Firstly, the study was conducted through molecular docking simulation using AutoDock Tools software to predict the interaction of 5 in complexes with HMGR. In addition, four major compounds of oryzanol (1-4) were employed as a comparison. Secondly, 5 was synthesized through esterification using thionyl chloride as an activator. Lastly, 5 was evaluated for its capacity to inhibit HMGR activity using HMGR assay kit. Molecular docking simulation results suggest that oryzanol (1-4) and 5 exhibited a binding affinity against HMGR. The activity of 5 was predicted to be the best among the oryzanol compounds (1-4), in which, the free binding energy and inhibition constant were -4.17 kcal/mol and 0.88mM. The in vitro assay showed that 5 had inhibitory activity against HMGR 1.93 times higher than oryzanol. In summary, 5 has more potential candidates for HMGR inhibitor than oryzanol.
ISSN: 1011-601X
Appears in Collections:Issue 3

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