Unveiling the antimicrobial and antioxidant potential of natural products: insights from molecular docking

Antimicrobial resistance (AMR) poses a serious global health threat, reducing the efficacy of existing treatments due to the emergence of resistant strains such as ESBL-producing bacteria and drug-resistant fungi. This study investigates the antibacterial, antifungal, and antioxidant properties of five medicinal herbs-Vala, Manjistha, Clove, Sandalwood, and Cinnamon-and their polyherbal blend. The alcoholic extract of the blend showed notable antibacterial activity, with a maximum inhibition zone of 4 mm. Antioxidant potential was confirmed through free radical scavenging assays. Molecular docking studies with microbial targets ESBLs and NMT-1 revealed 39 compounds with strong binding affinities and compliance with Lipinski's rule. Rubicoumaric and rubiofolic acids from Rubia cordifolia demonstrated binding to ESBLs (-8.4 kcal/mol), close to ceftazidime (-9.1 kcal/mol). Beta-stigmesterol from Santalum album exhibited superior binding to NMT-1 (-9.8 kcal/mol) compared to fluconazole (-7.6 kcal/mol). These findings suggest polyherbal blends as potential candidates against AMR pathogens.