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 IC 5 0 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. In vitro testing demonstrated that the extract from Physalis angulata L. exhibited noteworthy antioxidant activity against 2,2-diphenyl-1-picrylhydrazyl (DPPH), with an IC50 value of 1.14 mg/ml. The extract showed antibacterial activity through diffusion agar methods. It displayed greater efficacy against the gram-positive Staphylococcus aureus at a concentration of 1 mg/mL. The computational assessment revealed that (+)-gallocatechin displayed a lowered binding affinity with all targeted proteins. The PASS activity assessment indicated that (+)-gallocatechin exhibited antioxidant and membrane permeability receptor activity. Nevertheless, all the identified compounds exhibited positive pharmacokinetic characteristics according to ADMET parameters. [ABSTRACT FROM AUTHOR]