# Anti-Inflammatory Activities of Ocotillol Isolated from Tetragonula iridipennis Propolis: A Study on In Vitro and In Silico Models

## TL;DR

This study shows that ocotillol from stingless bee propolis has anti-inflammatory effects by inhibiting NO production and identifies potential molecular targets.

## Contribution

The study combines in vitro and in silico methods to reveal ocotillol's anti-inflammatory mechanism and potential targets like TACR1.

## Key findings

- Ocotillol inhibited NO production with an IC50 of 20.29 ± 2.1 µg/mL.
- Network pharmacology identified 14 molecular targets related to NO, with TACR1 showing the strongest binding affinity.
- Molecular dynamics simulations suggest TACR1 is a stable and potential target for ocotillol.

## Abstract

Background/Objectives: This study evaluated the anti-inflammatory effects of ocotillol, a compound isolated from the ethanol extract of propolis of the Tetragonula iridipennis stingless bee. Through its ability to inhibit NO production in an in vitro model, it investigated the NO inhibition mechanism using network pharmacology combined with molecular docking. Methods: The NO production inhibitory activity was determined by colorimetric assay using Griess reagent. An in silico study was performed using network pharmacology analysis, molecular docking, and molecular dynamics simulations. Results: The in vitro results demonstrated that ocotillol exhibited significant anti-inflammatory effects by effectively inhibiting NO production, with an IC50 value of 20.29 ± 2.1 µg/mL. The network pharmacology analysis revealed that ocotillol targets 14 molecular sites related to NO, with TACR1 showing the best binding affinity at −10.0 kcal/mol. Molecular dynamics simulations suggest that TACR1 is a potential target. As indicated by the stable interaction profile, further validation in complex biological membranes is warranted. Conclusions: This study also provides evidence for the correlation between in vitro and in silico models, thus laying the groundwork for in vivo evaluations to confirm the anti-inflammatory mechanism of ocotillol.