VIRTUAL SCREENING OF INDONESIAN HERBAL DATABASE TO FIND SIRTUIN 1 ACTIVATORS USING THE DOCKING METHOD


OLIVIA ALDISA

Abstract


Objective: Chemical compounds in plants often have benefits and efficacy that can be useful for medicine. Biochemistry and biomedicine research
aims to develop new drugs for degenerative human diseases such as cancer, cardiovascular diseases, and diabetes mellitus. Humans have a protein
that is the key for metabolic sensors in a variety of metabolic pathways, Sirtuin 1 (SIRT1). Currently, only resveratrol, fisetin, and quercetin, which are
compounds from natural ingredients, have been tested as activators of SIRT1 even though there are many chemical compounds in plants that could
potentially be SIRT1 activators. Four crystal forms act as SIRT1 activators: 4ZZH, 4ZZI, 4ZZJ, and 5BTR.
Methods: In this study, we employed the docking of new molecular compounds from an Indonesian herbal database as SIRT1 activators. Virtual
screening was done using AutoDock Vina. AutoDock Vina was validated beforehand to obtain the best grid box; based on this research, the best grid
box for AutoDock Vina is 60 × 60 × 60.
Results: The top 10 ranked compounds were obtained for each crystal form and for the same compounds of the four crystal forms, which are alphacarotene,
Cassiamin C, casuarinin, and lutein.


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About this article

Title

VIRTUAL SCREENING OF INDONESIAN HERBAL DATABASE TO FIND SIRTUIN 1 ACTIVATORS USING THE DOCKING METHOD

Date

01-10-2017

Additional Links

Manuscript Submission

Journal

Asian Journal of Pharmaceutical and Clinical Research
Special Issue October 2017 [PTMDS 2017] Page: 158-162

Print ISSN

0974-2441

Online ISSN

2455-3891

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Authors & Affiliations

OLIVIA ALDISA
Indonesia


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