Inflammatory processes, although important for tissue homeostasis, can suffer imbalances and be related to several diseases. An important enzyme involved in the mediation of inflammatory processes is cyclooxygenase 2 (COX-2), which generates prostaglandins from arachidonic acid. In this context, this enzyme is an important drug target and its inhibition is a mechanism present in several anti-inflammatory drugs. The chlorogenic acid (CHLORO) could act in an inhibitory way on COX-2 and there are reports of anti-inflammatory actions of this molecule. To evaluate the possible inhibitory power on COX-2 of chlorogenic acid through molecular docking was the objective of this study. The docking simulation by AutoDock Vina demonstrated a binding energy with the COX-2 of -9.5 Kcal/mol. Besides that, COX-2 and CHLORO stablished 09 Hydrogen bonds and 06 hydrophobic interactions. The binding energy and types of binding established with COX-2 can demonstrate the anti-inflammatory properties of the CHLORO. In this sense, it would be important to continue in vitro and in vivo studies.
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A possible anti-inflammatory capacity of chlorogenic acid
Published:
30 September 2020
by MDPI
in MOL2NET'20, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 6th ed.
congress USINEWS-04: US-IN-EU Worldwide Science Workshop Series, Duluth, USA, 2020
https://doi.org/10.3390/mol2net-06-06941
(registering DOI)
Abstract:
Keywords: Prostaglandins; Docking; Binding energy.
Comments on this paper
Rajeev K Singla
4 January 2021
Excellent Study
The in silico experimentation to prove the COX-2 inhibitory effect of chlorgenic acid was meticulously performed. This will aid in the drug discovery, for designing selective and specific COX-2 inhibitor.