Isolation, structural elucidation of bioactive compounds and their wound-healing ability, antibacterial and In silico molecular docking applications

Andrographis echioides has been extensively utilized in traditional Indian folk medicines for several skin disorders and other biological actions such as diuretic, antimicrobial, anthelmintic, anti-ulcer, and hepatoprotective properties. Different crude extracts were extracted from A. echioides leaves using various solvents such as methanol and water. The prepared crude extracts were utilized to formulate different herbal ointments. Further, the prepared ointments were examined against wounds and bacterial pathogens. The wound healing ability of the prepared formulations was observed for F-1, F-2, and F-3, to be (89.84%, 95.11%, and 95.75%) respectively. Moreover, wound healing capabilities were compared with standard Betadine which exhibits 98.12%, those results indicating that the prepared herbal ointment also has a promising wound healing ability. The F-2 formulations outperform the other two formulations (F-1 and F-2) in terms of their antibacterial ability to combat Staphylococcus aureus, Klebsiella pneumoniae Bacillus subtilis, and Escherichia coli. Moreover, there are two compounds were successfully isolated and identified from methanolic extract, which are 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol and 3-(3,4-Dihydroxyphenyl)-2-propenoic acid. Meanwhile, the molecular docking investigation exposed high binding energy Staphylococcus aureus TyrRS (-8.9 kcal/mol), Isoleucyl-tRNA synthetase (-7.5 kcal/mol), Penicillin-binding protein 2a (-8.0 kcal/mol), S. aureus DNA Gyrase (-7.2 kcal/mol), GSK-3beta (Glycogen synthase kinase-3 beta) (-8.3 kcal/mol) and TGF - Beta Receptor Type 1 Kinase Domain (-8.7 kcal/mol) indicating high degree of interaction between Compound-1 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol (DHPDHC) and 7 clinically important skin infective pathogen Staphylococcus aureus proteins at the active sites. Additionally, the standard drug Povidone iodine, Sulphothiazole, and Nitrofurazone (<-8 kcal/mol), displayed low binding affinity on targeted proteins. A molecular dynamics simulation research with high free energy showed stable interaction between the ligand and protein. Which endorses the capabilities of A. echioides derived compounds as a potential wound healer and antibacterial therapeutic candidate for drug development in the future.