In Silico Approach: Docking Study of Compounds in Ardisia Plant as COX-2 Inhibitor and Its Comparison with Existing Therapeutic Drugs

DOI

10.2991/978-94-6463-112-8_24How to use a DOI?

Keywords

COX-2; Ardisia humili Vahl; Ardisia elliptica; In Silico

Abstract

Inflammation, a defense mechanism, happens during infections and injuries, involving complex immune responses. Medication using non-steroidal anti-inflammatory (NSAID) as Cyclooxygenase-2 (COX-2) inhibitors is clinically effective. It, however, has cardiovascular side effects. Thus, screening of COX-2 inhibitor from the nature, applying in silico study that is an effective and economical technique to reduce time-consuming in drug discovery process, is needed to be carried out to find drug candidates for anti-inflammatory with lower toxicity to cardiovascular. The virtual screening of ninety-two (92) compounds from Ardisia plants, which are Ardisia humilis Vahl and Ardisia elliptica, and current drugs for inhibiting COX-2 enzyme had been carried out using Molegro Virtual Docker v 7.0.0 (MVD), applying human COX-2 enzyme as target (PDB ID: 5IKQ). It, next, was visualized by performing PyMol software version 2.5.1. Lastly, a web-based prediction tools towards human ether-a-go-go related gene (hERG1) was used to study the cardiovascular toxicity, evaluating four best scores from Ardisia compounds and existing drugs. The results showed that the top four score compounds had been obtained and passed the Lipinski rule, including Isorhamnetin 3-sulfate, Isorhamnetin, Cornudentanone, and Rapanone, scoring of re-rank 115.27 kcal/mol, -105.87 kcal/mol, -105.10 kcal/mol and -104.38 kcal/mol, respectively. In addition, these compounds had shown comparative result with existing drugs such as Celecoxib, Rofecoxib, Meloxicam, Etodolac, and Meclofenamic acid. In addition, referring to the toxicity prediction, Isoharmnetin 3-sulfate and Rapanone showed a low-risk cardiovascular toxicity compared to existing drugs (Celecoxib and Etodolac). In silico study of compounds in Ardisia Plant, therefore, might assist further research to obtain potential candidates as anti-inflammatory drug with inferior side effect on cardiovascular.

Copyright

© 2023 The Author(s)

Open Access

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TY  - CONF
AU  - Maya D. Rahayu
AU  - Nurhadi Nurhadi
AU  - Galih K. Aji
AU  - Devi Permatasari
AU  - Susi Kusumaningrum
PY  - 2023
DA  - 2023/03/01
TI  - In Silico Approach: Docking Study of Compounds in Ardisia Plant as COX-2 Inhibitor and Its Comparison with Existing Therapeutic Drugs
BT  - Proceedings of the 1st International Conference for Health Research – BRIN (ICHR 2022)
PB  - Atlantis Press
SP  - 243
EP  - 254
SN  - 2468-5739
UR  - https://doi.org/10.2991/978-94-6463-112-8_24
DO  - 10.2991/978-94-6463-112-8_24
ID  - Rahayu2023
ER  -