IN SILICO SCREENING RESEARCH OF POTENTIAL COMPOUNDS FROM ELSHOLTZIA PENDULIFLORA W. W. SMITH WITH TNF-α INHIBITORY ACTIVITY

Abstract

In current study, we elucidate in silico screening evaluation of phytochemicals derived from Elsholtzia penduliflora targeting tumor necrosis factor-alpha (TNF-α) using molecular docking simulations. The molecular structures were prepared to examine the binding models of Elsholtzia penduliflora compounds with the crystal structure of TNF-α (PDB ID: 2AZ5) employing AutoDock Vina program. Subsequently, the study focused on the amino acid interactions and their impact on the inhibitory potential of the identified compounds. The binding results revealed that penduloside G (−9.264 kcal/mol) exhibited the best binding efficiency to TNF-α compared to the standard drug SPD-304 (−8.7 kcal/mol). The compounds exhibiting strong affinities demonstrate enhanced the interactions with crucial amino acids, thereby implying the potential to inhibit or impede the signaling pathway associated with tumour necrosis factor-alpha (TNF-α) in treating intermediary inflammatory conditions. The binding potential of compounds targeting TNF-α has shown promising results. However, the most promising compounds from Elsholtzia penduliflora necessitate in vitro and in vivo biological experiments for confirming the theoretically obtained results.