In silico screening of phytoconstituents of Cissus quadrangularis and Chromolaena odorata against proteins of antimicrobial resistance and wound healing

Abstract

In silico screening is a methodological approach, which is invaluable for rational drug design and the identification of potential therapeutic agents. In the context of antibiotic-resistant infectious wounds, molecular docking can provide a deeper understanding of how phytocompounds might interfere with bacterial virulence and antibiotic resistance. In this study, proteins involved in antimicrobial resistance and wound healing were docked against major phytoconstituents of ethyl acetate extract of Cissus quadrangularis (EACQ) and ethanol extract of Chromolaena odorata (EECO), two medicinal plants that have been traditionally used. Receptor structures for interleukin 6 (PDB id: 1n26) IL6, of human and mice, IL6 (Uniprot id p 20607) of rat, vascular endothelial growth factor (VEGFR, PDB id: 2ctw) for human, mice, rat and penicillin binding protein 2a (PBP2a, PDB id: 1vqq) of S. aureus were downloaded from the database of the RCSB protein data bank. The ligand structures were downloaded from PubChem compound database in structure data file (.SDF) format. The docking studies were conducted using Autodock4. and the results of the docking analysis were visualised using Discovery Studio Visualizer. The docking log (dlg) file, featuring an RMSD table, provides binding energy values in Kcal/mol for each molecule at its optimal docked postures, offering insights into structural accuracy and ligand-receptor interaction strength in molecular docking simulations. In silico analysis of ligands showed that squalene of EACQ and epilupeol of EECO had the least binding energy towards proteins of antimicrobial resistance and wound healing. Thus, these compounds could emerge as promising lead molecules against infectious wounds.