Phytochemical profiling, pharmacology prediction, and molecular docking study of Chromolaena odorata extract against multiple target proteins in wound healing

Abstract

Introduction: Wounds have a significant influence on socioeconomic and the quality of life. Many attempts have been taken to produce advanced wound dressing to fulfill demands. The incorporation of natural therapeutics like medicinal plants in wound dressings is currently popular. However, several medications have failed to enter the market due to inadequate pharmacokinetics data. Computer-aided tools are now available as advanced drug discovery methods, which can be used to screen pharmaceuticals from phytochemicals found in various medicinal plants. This study aims to evaluate the phytoconstituents of Chromolaena odorata extract and its pharmacological potential as a wound-healing agent. Methods: Phytoconstituents from C. odorata were identified using qualitative screening methods and gas chromatography-mass spectrometry (GC-MS), and their mechanistic properties were assessed using molecular docking and SwissADME tools. Results: Current works revealed that the topmost phytoconstituents in C. odorata were phytol (49.83%), hexadecanoic acid ethyl ester (9.40%), linolenic acid (8.07%), and squalene (3.53%). Through SwissADME analysis, all four topmost compounds obeyed Lipinski’s Rule of 5. In silico molecular docking study of these top phytoconstituents against several protein targets involved in wound healing revealed that squalene had the highest binding affinity to GSK3-β (-6.8 kJ/ mol), MMP-9 (-7.4 kJ/mol), and COX-2 (-8.6 kJ/mol) as compared to other ligands (phytol, linolenic acid, and hexadecenoic acid ethyl ester). Conclusion: These findings suggest that the most prominent compound that contributes to C. odorata’s wound healing capacity is squalene and the incorporation of C. odorata in potential wound dressing formulation is justified.

Keywords

• squalane
• gas chromatography-mass spectrometry
• drug design
• glycogen synthase kinase 3 beta
• cyclooxygenase 2 inhibitor
• matrix metalloproteinase 9