Phenolics of Abelmoschus esculentus Pods: HPLC Identification and In Silico Studies to Identify Potential Anti-inflammatory Agents doi.org/10.26538/tjnpr/v6i8.25

Abstract

Numerous medical disorders are impacted by inflammation. In this study, we aim to evaluate the anti-inflammatory (in silico) activities of selected phenolic compounds identified by HPLC analysis of methanol extracts of Abelmoschus esculentus pods. Cyclooxygenases are recognised to be the primary mediators of prostaglandin production, which are inflammatory indicators and are hence the focus of anti-inflammatory therapy. Numerous crucial physiological processes, including inflammation, immunological responses, cellular development, apoptosis, and the expression of certain viral growth factors, are regulated by nuclear factor kappa B (NF-κB) transcription factors. Thus, it seems possible to treat inflammatory and cancerous disorders by blocking NF-κB induction. In this study, (NF-κB) and (COX-2) receptors are targets for ligands; caffeic acid, vanillic acid and ferulic acid. PyRx was used for the docking using Autodock Vina embedded in MGL Tools 1.5.6. A Drug-likeness test was performed using ADME tools while ProTox II was used to predict toxicity and LD50 of the ligands. The bioactivities were predicted using the prediction of activity spectra for substances (PASS). According to molecular docking, the phytocompounds gave good binding energies. All identified compounds conformed to Lipinski's Rule of Five (RO5). This showed that the identified A. esculentus compounds will have lower attrition rates during clinical trials and will have a high chance of making it to the market. The current findings suggest that the identified phytocompounds could be developed as a novel anti-inflammatory medication.