In Silico Molecular Docking Approach and In Vitro Antioxidant and Antimicrobial Activity of Physalis angulata L. Extract

The biological properties of Physalis angulata L. include antibacterial, and antioxidant activity, anticancer and anti-inflammatory. The main goal of the research was to determine, using in silico methods, if some of the bioactive substances found in P. angulata L. extract were able to bind and inhibit the important protein/receptor. The Physalis angulata L. extract yielded significant in vitro-free radical scavenging activity against 2,2-diphenyl-1-picrylhydrazyl (DPPH) with IC50 value of 1.14 mg/ml, total phenolic content (TPC) value 133.96 +/- 2.35 mg of gallic acid equivalent (GAE/g) and TFC value 47.6 +/- 5.08 mg of quercetin equivalent (QE/g), respectively. The antibacterial activity was modest when compared with antibiotics controls. The extract was more effective on gram-positive Staphylococcus aureus than gram Escherichia coli yielding 11.367 +/- 0.9 (mm) and 7.102 +/- 0.5 (mm), respectively, at a 1 mg/mL concentration. The LC-HRMS analysis of the plant extract showed the most responsive compounds (30) that were present were selected to get the hit compound(s) on all target proteins viz., lipoxygenase-3, cytochrome P450, DNA gyrase topoisomerase II and histone acetyltransferase. Computational approaches revealed the low binding affinity of (+)-gallocatechin among 30 identified compounds on all target proteins. All identified compounds have good pharmacokinetic characteristics on ADMET parameters. Based on this study, P. angulata L. extract is a promising source of biological activity with great potential therapeutic use as an antibacterial and antioxidant.

Automated summary

The extract of Physalis angulata L. exhibits antibacterial and antioxidant activity, making it a promising source of therapeutic use. Computational methods were used to investigate the potential of bioactive compounds in the extract to bind and inhibit important protein/receptors, and several compounds showed high activity.