Antidiabetic Potential of Ligands from NEIST_PMIB_06, Bacterium Associated With Hawaijar (Fermented Soy Food): Insight from <i>in Vitro</i> and <i>in Silico</i> Studies

ABSTRACT In this study, a bacterium (NEIST_PMIB_06) was isolated from Hawaijar, a fermented soy food from Manipur, Northeast India. The bacterium was inoculated and incubated to isolate bioactive compounds. Liquid‐liquid extraction was performed to obtain extracts (cell‐free and cell‐based), and their efficacy was evaluated. An extract showing inhibition of α‐amylase and α‐glucosidase was selected for GC‐MS analysis. The anti‐diabetic activity was predicted using Prediction of Activity Spectra for Substances (PASS), and the ADMET properties of the compounds were assessed to identify a suitable compound for further investigation. Molecular docking and molecular dynamic simulation were conducted on twenty‐four compounds, with seven compounds showing potential anti‐diabetic activity based on PASS predictions. In silico analysis revealed the anti‐diabetic activity and ADMET properties of the selected compounds, showing strong affinity with the target receptors. Compounds CIII, CIV, and CVII emerged as promising lead molecules compared to others based on molecular docking results. This study highlights the isolation of a potential bacterium containing diverse anti‐diabetic candidates, supported by in vitro and in silico studies.