Felix Chigozie Nwadire, Julian Ibeji Iheanyichukwu, Onuchi Marygem Mac-kalunta, Chinedum Ifeanyi Nwankwo, Comfort Michael Ngwu, Stella Mbanyeaku Ufearoh, Brendan Chidozie Asogwa, Henry Chibueze Osiagor, Blessing Onyinyechi Onah and Ifeanyi Edozie Otuokere

​

GC-MS, ANTIOXIDANT AND IN SILICO STUDIES OF THE POLYHERBAL FORMULATION CONTAINING Carica papaya, Cymbopogon citratus, AND Moringa oleifera

​

Abstract 

​

Chronic oxidative stress is associated with ailments including cardiovascular disorders, diabetes, and neurological issues. Growing evidence suggests that polyherbal formulations significantly reduce oxidative stress. This study examines the chemical properties, antioxidant activity, molecular docking, ADMET, and molecular dynamics of the polyherbal formulation generated from Carica papaya, Cymbopogon citratus, and Moringa oleifera (CCM-PHF). The GC-MS analysis revealed the presence of twenty-three compounds in the CCM-PHF. The predominant components are sinapic acid (SNP) (30.34%), limonene (LIM) (17.78%), and linalool (LIN) (14.62%). The DPPH results showed that CCM-PHF does possess free-radical scavenging effects, but the effect is significantly lower (p<0.05) than that of ASC. The FRAP results showed that CCM-PHF does possess reducing capacity at 100, 200 and 400 μg/mL, but the effect is significantly lower (p<0.05) than that of ASC. SNP exhibited the highest binding affinities, indicating strong interactions with the target protein 2X08. The MD simulation revealed that the hit compound had a stable and flexible conformation with the 2X08 protein. Moreover, the CCM-PHF compounds demonstrated superior ADMET predictions. The polyherbal formulation exhibited substantial antioxidant activity, supported by molecular docking and dynamics studies that suggest positive ADMET properties, thereby establishing it as a promising candidate for preclinical and clinical investigation.

​

Full text​​

​​​