Plant Tissue Cult. & Biotech. 35(2): 427-446, 2025 (December)

General

Potential Screening of Bioherbicidal Activity of Sapodilla (Manilkara zapota L.) through Molecular Docking and Dynamic Simulation

Tonema Mahmud Ema, Sohanur Rahman, Nasrin Akter, Rahi Jannat Rida, Shaikh Mizanur Rahman and Md. Abdur Rauf Sarkar

Department of Genetic Engineering and Biotechnology, Faculty of Biological Science and Technology, Jashore University of Science and Technology, Jashore-7408, Bangladesh

Key words: Bioactive compounds, Manilkara zapota, In silico identification, Bioherbicidal activity

Abastract

The excessive use of synthetic herbicides has raised environmental and health concerns, necessitating the search for eco-friendly alternatives. Sapodilla (Manilkara zapota L.), has shown potential as a natural herbicide due to its reported phytotoxic effects. This study evaluates the bioherbicidal potential of M. zapota leaf crude extract and investigates the molecular mechanism of its bioactive compounds through Molecular Docking (MD) and Molecular Dynamic Simulations (MDS). MD were performed to analyze the binding affinity of key phytochemicals with essential plant growth-related enzymes, such as acetohydroxyacid synthase (AHAS), cellulose synthase (CS), glutamine synthase (GLS) and the D1 protein of photosystem II (PSIID1). The analyses confirmed the strong interaction of specific bioactive compounds with target enzymes, suggesting their potential as natural herbicidal agents. The herbicidal effects of M. zapota extracts were assessed on selected weed species Parthenium hysterophorus through seed germination inhibition. The study highlights M. zapota as a promising source of bioherbicidal compounds, offering an environmentally sustainable alternative to synthetic herbicides.

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