Exploration of Wound Healing Activity of Phytocompounds from Tridax Procumbens Using Computation Approach

Wound healing is a process in which injured tissues are repaired, and their function is restored. In order to restore tissue integrity, various cell types are involved in wound healing. Though all biological systems have built-in repair mechanisms, supplying external support/stimuli can speed up the process by promoting tissue healing. Antiseptics, sulfa-antibiotics, skin barrier emollients, collagen-specific enzymes, corticosteroids, and plant compounds could all be stimulants [1].

Furthermore, the FDA has yet to approve a direct medication candidate for wound healing that targets complete wound closure. As a result, developing medication candidates specifically for wound closure is critical for improving cutaneous wound management [2]. Natural compounds are evolving as potential drug candidates. However, various plant sources/plant derivatives have long been known to have pharmacological value, such as antimicrobial/anti-inflammatory activity, better tissue remodeling ability, and activation of immune and migrating cells [3]. Furthermore, various plant extract compositions and combinations have been trademarked for their antibacterial, anti-inflammatory, and wound-healing properties [4]. This demonstrates that isolating and identifying phytochemicals with specialized healing properties and their combinatorial ability is a reasonable approach for future treatments, such as its application as a wound dressing material for periodontal flap surgery or gingival surgical procedures. As a result of their wound-healing properties, plant-derived chemicals are garnering much attention as Complementary and Alternative Medicines (CAMs) [5].

Tridax procumbens is a species of tridax. Linn is a common weed and a flowering plant with various therapeutic properties. Wound healing, diarrhea, epilepsy, hypertension, hepatotoxicity, bleeding, and metabolic syndrome have all been treated with the herb [6]. Tridax procumbens has historically been used in India as an anticoagulant, antifungal, and insect repellant. In folk medicine, leaf extracts were used to cure infectious skin problems. Apart from gastritis and heartburn, it is a well-known ayurvedic treatment for liver problems or hepatoprotective properties [7]. Due to a lack of knowledge, the current work used an insulin strategy to explore the wound-healing impact of phytochemicals from Tridax procumbens Linn.

Computer-based receptor-ligand binding is a good strategy for structure-based drug screening, and specific phytocompounds or combinations of a few phytochemicals can be predicted in a few hours utilizing molecular docking and interaction [8]. On the other hand, the molecular docking tool is used to estimate the interaction between a small molecule (ligand) and a macromolecule (protein), which explains the behavior of small molecules at the binding site of a target receptor [9, 10].

Protein Retrieval and Preparation

Four Target proteins; EGF -(Pdb id:1JL9), PDGF- (Pdb id:3MJG), TGF-(Pdb id:1PY5), VEGF -(Pdb id:2VPF) were selected for the current study. The structures were obtained from the https://www.rcsb.org/ website in PDB format. Further, the 3D PDB file of these proteins as processed using ’A’ chain and eliminating allied ligands along with crystallographic water molecules, and adding polar hydrogen atoms.

Ligand Structure Preparation

In four phyto-constituents of T. procumbens were selected as dynamic inhibitory ligands for the existent study. All selected ligand structures except were attained in SDF format from the https://pubchem.ncbi.nlm.nih.gov/website and changed to PDB format using Online SMILES translator and structure file generator tool [11].

Docking using Autodock version 4.0 of pyrx Software

The procedure for docking receptor ligands was carried out using Autodock version 4.0 pyrx software [12]. Docking is the virtual screening of a compound database and estimation on the basis of different scoring features of the effectively binding ligand(s). Molecular docking study was conducted using AutoDock vina in The Python Prescription (PyRx) 0.8 virtual screening tool. The grid points for the \(X\), \(Y\) and \(Z\) axes have been set. The grid core was put in the pocket core of the binding site. Protein and ligands have been encoded into pdbqt formats. Default docking algorithms have been set up in compliance with the required docking protocol. For each ligand protein complex, individual docking procedures have been performed. The results were ranked in the order of increasing docking energies.

Computer-aided drug design (CADD) has emerged as a thriving program in modern drug development, as it not only reduces the cost and labor associated in the drug development process, but also speeds it up by helping scientists to focus their efforts during biological and synthetic testing [13].

For this investigation, the phytoconstituents of T. procumbens were chosen. T. procumbens drink is traditionally used to cure bronchial catarrh and asthma. Antiviral, immunomodulatory, anti-inflammatory, and analgesic activities are also reported. Results of the present study, highlighted that selected phytoconstituents, showed good binding affinity with the target proteins involved in the wound healing pathway. Selected four compounds (Caffeic acid, Epicatechin, Kaempferol and Tannic acid) exhibited overall high binding affinity towards all targets selected. The docking results of all compounds with selected target proteins are shown in Table 1 to Table 4 and their hydrogen bond interactions are shown in Figure 1 to Figure 4.