Unravelling the Potential of Morinda citrifolia in wound care: An Integrated Computational Approach

Abstract

The leaves of Morinda citrifolia were traditionally used to heal cuts, bruises, and wounds. The present study aims to improve its conventional use for wound healing scientifically. Soxhlet extraction was used to obtain an ethanolic extract of Morinda citrifolia, which was then subjected to LC-MS analysis. The PubChem database obtained the 3D structures of the constituents and the binding modes of the active constituents were investigated against twelve protein targets by molecular Docking. The complexes with a high binding score were subjected to molecular dynamic analysis and ADMET analysis, and the results obtained were compared with the standards, which revealed some conserved modes of binding as reported. Molecular docking experiments were performed using PyRx 0.8 and AutoDock Vina. From -4.9 to -10.5 kcal/mol, the components showed a strong affinity for Nrf2-Keap1, Sitosterol, Campesterol, ursolic acid, and cinnamonoside achieved the best binding scores, with scores of -9.6, -9.8, 10.2 and 10.5 kcal/mol, respectively. Curcumin and 2,2'-[1,4-Naphthalenediylbis[(4-methoxyphenyl sulfonyl) imino)]bisacetic acid had lower binding scores of -7.3 and -9.7 kcal/mol, respectively, used as a standard for comparison. The properties of ADMET were interpreted using the pkCSM tool, and the selected constituents showed the least toxic profile compared to standards. The DESMOND programme was used for the molecular dynamic simulation investigations, and the results of the chosen constituents revealed that all of the protein-ligand complexes were significantly more stable than the standard complexes during the whole simulation time. The current study shows the molecular structure interaction and the necessity of Morinda citrifolia constituents for a further pharmaceutical formulation to meet the demand for wound healing.