Evaluation of in vitro and in silico anti-inflammatory potential of some selected medicinal plants of Bangladesh against cyclooxygenase-II enzyme

Md Aminul Islam; Md Nazmul Hasan Zilani; Partha Biswas; Dhrubo Ahmed Khan; Md Hasanur Rahman; Ruqayyah Nahid; Nazmun Nahar; Abdus Samad; Foysal Ahammad; Md Nazmul Hasan

doi:10.1016/j.jep.2021.114900

Evaluation of in vitro and in silico anti-inflammatory potential of some selected medicinal plants of Bangladesh against cyclooxygenase-II enzyme

J Ethnopharmacol. 2022 Mar 1:285:114900. doi: 10.1016/j.jep.2021.114900. Epub 2021 Dec 9.

Authors

Affiliations

¹ Laboratory of Pharmaceutical Biotechnology and Bioinformatics, Department of Genetic Engineering and Biotechnology, Jashore University of Science and Technology, Jashore, 7408, Bangladesh. Electronic address: aminuljust1996@gmail.com.
² Department of Pharmacy, Faculty of Biological Science and Technology, Jashore University of Science and Technology, Jashore, 7408, Bangladesh. Electronic address: mnhzilani09@gmail.com.
³ Laboratory of Pharmaceutical Biotechnology and Bioinformatics, Department of Genetic Engineering and Biotechnology, Jashore University of Science and Technology, Jashore, 7408, Bangladesh. Electronic address: partha_160626@just.edu.bd.
⁴ Laboratory of Pharmaceutical Biotechnology and Bioinformatics, Department of Genetic Engineering and Biotechnology, Jashore University of Science and Technology, Jashore, 7408, Bangladesh. Electronic address: dhrubokhan8360@gmail.com.
⁵ Department of Biotechnology and Genetic Engineering, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalganj, 8100, Bangladesh; ABEx Bio-Research Center, East Azampur, Dhaka, 1230, Bangladesh. Electronic address: hasanurrhaman.bge@gmail.com.
⁶ Laboratory of Pharmaceutical Biotechnology and Bioinformatics, Department of Genetic Engineering and Biotechnology, Jashore University of Science and Technology, Jashore, 7408, Bangladesh. Electronic address: Ruqayyahnahidjust@gmail.com.
⁷ Laboratory of Pharmaceutical Biotechnology and Bioinformatics, Department of Genetic Engineering and Biotechnology, Jashore University of Science and Technology, Jashore, 7408, Bangladesh. Electronic address: nazmungebt@gmail.com.
⁸ Laboratory of Pharmaceutical Biotechnology and Bioinformatics, Department of Genetic Engineering and Biotechnology, Jashore University of Science and Technology, Jashore, 7408, Bangladesh; Laboratory of Computational Biology, Biological Solution Centre, Jashore, 7408, Bangladesh. Electronic address: samad_gebt@just.edu.bd.
⁹ Laboratory of Computational Biology, Biological Solution Centre, Jashore, 7408, Bangladesh; Department of Biological Science, Faculty of Science, King Abdul-Aziz University, Jeddha, 21589, Saudi Arabia. Electronic address: foysalgebt@gmail.com.
¹⁰ Laboratory of Pharmaceutical Biotechnology and Bioinformatics, Department of Genetic Engineering and Biotechnology, Jashore University of Science and Technology, Jashore, 7408, Bangladesh. Electronic address: mnhasan1978@gmail.com.

PMID: 34896569
DOI: 10.1016/j.jep.2021.114900

Abstract

Ethnopharmacological relevance: Medicinal plants are sources of chemical treasures that can be used in treatment of different diseases, including inflammatory disorders. Traditionally, Heritiera littoralis, Ceriops decandra, Ligustrum sinense, and Polyscias scutellaria are used to treat pain, hepatitis, breast inflammation. The present research was designed to explore phytochemicals from the ethanol extracts of H. littoralis, C. decandra, L. sinense, and P. scutellaria to discern the possible pharmacophore (s) in the treatment of inflammatory disorders.

Material and methods: The chemical compounds of experimental plants were identified through GC-MS analysis. Furthermore, in-vitro anti-inflammatory activity was assessed in human erythrocytes and an in-silico study was appraised against COX-2.

Results: The experimental extracts totally revealed 77 compounds in GC-MS analysis and all the extracts showed anti-inflammatory activity in in-vitro assays. The most favorable phytochemicals as anti-inflammatory agents were selected via ADMET profiling and molecular docking with specific protein of the COX-2 enzyme. Molecular dynamics simulation (MDS) confirmed the stability of the selected natural compound at the binding site of the protein. Three phytochemicals exhibited the better competitive result than the conventional anti-inflammatory drug naproxen in molecular docking and MDS studies.

Conclusion: Both experimental and computational studies have scientifically revealed the folklore uses of the experimental medicinal plants in inflammatory disorders. Overall, N-(2-hydroxycyclohexyl)-4-methylbenzenesulfonamide (PubChem CID: 575170); Benzeneethanamine, 2-fluoro-. beta., 3, 4-trihydroxy-N-isopropyl (PubChem CID: 547892); and 3,5-di-tert-butylphenol (PubChem CID: 70825) could be the potential leads for COX-2 inhibitor for further evaluation of drug-likeliness.

Keywords: ADMET profile; Anti-inflammatory activity; COX-2; GC-MS; Molecular docking; Molecular dynamic simulation.

MeSH terms

Animals
Anti-Inflammatory Agents / chemistry
Anti-Inflammatory Agents / pharmacology*
Artemia / drug effects
Bangladesh
Catalytic Domain
Cyclooxygenase 2
Cyclooxygenase 2 Inhibitors / chemistry
Cyclooxygenase 2 Inhibitors / pharmacology*
Humans
Models, Molecular
Molecular Docking Simulation
Molecular Structure
Phytochemicals / chemistry
Phytochemicals / pharmacology
Phytotherapy*
Plant Extracts / chemistry
Plant Extracts / pharmacology*
Plants, Medicinal / chemistry*
Protein Binding
Protein Conformation

Substances

Anti-Inflammatory Agents
Cyclooxygenase 2 Inhibitors
Phytochemicals
Plant Extracts
Cyclooxygenase 2