Chemical Profiling, In Silico Pharmacokinetics Analysis and Molecular Docking Study of Phytocompounds of Homeopathy Medicine Echinacea angustifolia Q against Suppurative Bacterial Proteins

Abstract

Background Computer-aided drug design is the emerging field for identification of drug action on its target organs. The pharmacokinetic study helps find out drug ADMET (absorption, distribution, metabolism, excretion, and toxicity) and drug likeness properties. PyRx software helps with molecular docking of the bioactive compounds on their target organ within a short period of time. In homeopathy, Echinacea angustifolia is one of the most commonly used drugs for microbial infective skin lesions used in internal administration as well as an external application. Objective This study was aimed at identifying the compounds present in Echinacea angustifolia Q through liquid chromatography mass spectrometry (LC-MS), ADMET, and drug likeness properties, followed by molecular docking by PyRx software to recognize the interaction between drug compounds against 12 target microbial proteins of commonly infective suppurative bacteria. Materials and Methods An analysis of the phytoconstituents of Echinacea angustifolia Q was performed using the Agilent 1290 Infinity LC system coupled to the Agilent 6545 Accurate Mass Quadrupole Time-of-Flight (QTOF) with Agilent Jet Stream Thermal Gradient Technology. In silico ADMET and drug likeness properties were assessed by free online tools, followed by a detailed docking study by PyRx software. The drug compounds with the lower glide docking score are considered to have the best binding affinity. Result The five compounds of Echinacea angustifolia Q satisfy all properties of ADMET and drug likeness. The three compounds of Echinacea angustifolia Q have low glide score of >-7.0 kcal/mol against the three microbial target proteins of Salmonella enterica, Proteus mirabilis, and Staphylococcus aureus. Conclusion Echinacea angustifolia Q has fulfilled the ADMET and drug-likeness properties for internal administration as well as external application for various suppurative bacterial infective disorders, which were confirmed through molecular docking. Therefore, Echinacea angustifolia Q may function as a potential therapeutic agent for the treatment of illnesses associated with antimicrobial resistance.