Anti-inflammatory Effects of Thymol: An Emphasis on the Molecular Interactions through in Vivo Approach and Molecular Dynamic Simulations Provisionally Accepted
Muhammad Torequl Islam1*
Mehedi Hasan Bappi1
Siddique Akber Ansari2
Irfan Aamer Ansari3
Manik Chandra Shill4
Tala Albayouk5
Na'il Saleh6*
Mohamed El-Shazly7*
Heba A. El-Nashar7*
- 1Department of Pharmacy, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Bangladesh
- 2Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Saudi Arabia
- 3Department of Drug Science and Technology, University of Turin, Italy
- 4Department of Pharmaceutical Sciences, School of Health and Life Sciences, North South University, Bangladesh
- 5Department of Chemistry, College of Science, United Arab Emirates University, United Arab Emirates
- 6United Arab Emirates University, United Arab Emirates
- 7Department of Pharmacognosy, Faculty of Pharmacy, Ain Shams University, Egypt
Thymol (THY), as the natural monoterpene phenol, acts against oxidative stress and inflammatory processes. This study aimed to evaluate the anti-inflammatory effects and possible molecular mechanisms of THY via formalin-induced mouse and egg albumin-induced chick models alongside molecular docking and molecular dynamic (MD) simulations. THY (7.5, 15, and 30 mg/kg) was investigated, compared to celecoxib and ketoprofen (42 mg/kg), as anti-inflammatory standards. THY dose-dependently and significantly (p< 0.05) decreased paw-licking and edema diameter parameters in formalin (phases I and II) and egg albumininduced models. Moreover, THY (15 mg/kg) exerted better anti-inflammatory effects in combination with the standard drug ketoprofen than alone and with celecoxib. In silico studies demonstrated elevated binding affinities of THY with cyclooxygenase-2 (COX-2) than the COX-1 enzyme, and the ligand binds at a similar location where ketoprofen and celecoxib interact. The results of MD simulations confirmed the stability of the test ligand. THY exerted anti-inflammatory effects on Swiss mice and young chicks, possibly by interacting with COX-2. As a conclusion, THY might be a hopeful drug candidate for the management of inflammatory disorders.
Keywords: cyclooxygenase, In silico studies, Inflammation, Oxidative Stress, Thymol
Received: 26 Jan 2024;
Accepted: 21 May 2024.
Copyright: © 2024 Islam, Bappi, Ansari, Ansari, Shill, Albayouk, Saleh, El-Shazly and El-Nashar. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
* Correspondence:
Mx. Muhammad Torequl Islam, Department of Pharmacy, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalganj, Dhaka, Bangladesh
Mx. Na'il Saleh, United Arab Emirates University, Al-Ain, United Arab Emirates
Mx. Mohamed El-Shazly, Department of Pharmacognosy, Faculty of Pharmacy, Ain Shams University, Cairo, Beni Suef, Egypt
Mx. Heba A. El-Nashar, Department of Pharmacognosy, Faculty of Pharmacy, Ain Shams University, Cairo, Beni Suef, Egypt