Phytochemical screening, antioxidant, and antimicrobial analysis of Portulaca oleracea seeds with in-silico molecular docking insights

Abstract

Background: Portulaca oleracea (PO), an annual succulent herb with global distribution, has been used medicinally since ancient times, earning the title "global panacea."

Aim: This study aimed to perform phytochemical screening, antioxidant and antimicrobial analysis of PO seeds, including GCMS analysis of methanolic extract and molecular docking for antimicrobial mechanisms.

Materials and methods: PO seeds underwent phytochemical screening and methanolic extract analysis via DPPH, NO radical scavenging, and reducing power assays. Antimicrobial activity was tested against bacteria and fungi, with GCMS identifying compounds. Molecular docking was conducted via Autodock vina, against targets beta-tubulin (5FNV) and ABC transporter (6J9W).

Results: Methanolic extract showed strong antioxidant activity (IC₅₀: 125.2 µg/ml for DPPH, 402.89 µg/ml for NO) and concentration-dependent reducing power. It was highly effective against Saccharomyces cerevisiae and Hypochrea viridescens. GCMS identified colchicine, n-decanoic acid, and triepoxydecane, with colchicine showing high binding affinity to protein targets.

Conclusion: The methanolic extract's potent antioxidant and antimicrobial effects, supported by colchicine's binding affinity, validate PO's medicinal potential, suggesting further therapeutic exploration.

Keywords: Antibacterial; Antifungal antimicrobial; Antioxidant; DPPH; Drug discovery; Natural compounds; Portulaca oleracea; Purslane; Total flavonoid content; Total phenolic content.

Fig. 1

Developed TLC plates of Methanolic extract of (P.O) seeds in various solvent systems.

Fig. 2

DPPH RSA of Ascorbic Acid and methanolic extract of (P.O) seeds.

Fig. 3

Reducing power of Ascorbic acid and methanolic extract of (P.O) seeds.

Fig. 4

Nitric oxide scavenging activity of ascorbic acid and methanolic extract of (P.O) seeds.

Fig. 5

Photographs of antibacterial activity of (P.O) seeds methanolic extract.

Fig. 6

Photographs of antifungal activity of (P.O) seeds methanolic extract.

Fig. 7

GC–MS Chromatogram of methanolic extract of (P.O).

Fig. 8

3D and 2D Molecular level interactions of a) colchicine b) n-decanoic acid and c) triepoxydecane with the binding site residues of dihydropteroate synthase (PDB ID: 5U0V).

Fig. 9

3D and 2D Molecular level interactions of a) colchicine b) n-decanoic acid and c) triepoxydecane with the binding site residues of penicillin-binding protein (PDB ID: 3MZF).

Fig. 10

3D and 2D Molecular level interactions of a) colchicine b) n-decanoic acid and c) triepoxydecane with the binding site residues of beta-tubulin (PDB ID: 5FNV).

Fig. 11

3D and 2D Molecular level interactions of a) colchicine b) n-decanoic acid and c) triepoxy decane with the binding site residues of ABC transporter (PDB ID: 6J9W).