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

Cao Hồng Lê; Trương Thị Thùy Nhung; Bùi Thị Thực; Đặng Mai Linh; Ngũ Thị Trà Giang

doi:10.34238/tnu-jst.9276

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

About this article

Received: 22/11/23 Revised: 29/01/24 Published: 30/01/24

Authors

1. Cao Hong Le , TNU - University of Agriculture and Forestry
2. Truong Thi Thuy Nhung, Phenikaa University
3. Bui Thi Thuc, Institute of Natural Products Chemistry – Vietnam Academy of Science and Technology
4. Dang Mai Linh, Hanoi National University of Education
5. Ngu Thi Tra Giang, Vinh University

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.

Keywords

Elsholtzia penduliflora; Molecular docking; TNF-α; AutoDock Vina program; Biological experiments

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DOI: https://doi.org/10.34238/tnu-jst.9276

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