EventsMOL2NET'20, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 6th ed.
Published
with-doi10.3390/mol2net-06-06941 (registering DOI)
This submission belongs to the session 02. USINEWS-04: US-IN-EU Worldwide Science Workshop Series, Duluth, USA, 2020 of the event MOL2NET'20, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 6th ed.
Published date
30 Sep, 2020
Citation
Paula Fernandes e Silva, Estela Fernandes e Silva, Timóteo Matthies Rico, Juliana Silva Lemões, A possible anti-inflammatory capacity of chlorogenic acid, in Proceedings of MOL2NET'20, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 6th ed., 30 January 2020–30 January 2021, MDPI: Basel, Switzerland, doi: 10.3390/mol2net-06-06941
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A possible anti-inflammatory capacity of chlorogenic acid

Juliana Silva Lemões 4
1. Dentist by Universidade Federal de Pelotas, Pelotas (Rio Grande do Sul), Brasil
2. Doctor in Physiological Sciences by Universidade Federal do Rio Grande - FURG, Rio Grande (Rio Grande do Sul), Brasil
3. Doctor in Health Sciences by Universidade Federal do Rio Grande - FURG, Professor at Instituto-Federal-Sul-Riograndense, Jaguarão (Rio Grande do Sul), Brasil
4. Doctor in Chemistry by Universidade Federal do Rio Grande do Sul – UFRGS, Professor at Universidade Federal do Pampa, Bagé (Rio Grande do Sul), Brasil
Abstract

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.

Keywords
Prostaglandins
Docking
Binding energy.
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