4.5. In-Silico Evaluation

In silico evaluation was performed by molecular docking, ADME, and toxicity studies.

Molecular docking plays a key role in computer-aided drug designs and the development of molecular biology. For molecular docking in the current study, various software tools were employed, such as Autodock Vina, MGL Tools, PyRx, Babel and Discovery Studio. The enzymes α-amylase (PDB DOI: 10.2210/pdb1SMD/pdb, accessed on 7 August 2022) and α-glucosidase (PDB DOI: 10.2210/pdb5ZCB/pdb, accessed on 7 August 2022) were downloaded from Protein Data Bank [77]. The enzymes were prepared by Discovery Studio (Discovery Studio 2021 client). The GC-MS identified compounds along with acarbose (standard drug) were used as ligands and the SDF format of these ligands was downloaded from PubChem. Open Babel was used for the preparation of Ligand. Both prepared receptor and ligands were loaded to vina, embedded in PyRx. These were placed in the active area of the enzyme and the evaluation of outcomes was carried out by using Discovery Studio Visualizer [10].

The ADMET analysis of the compounds were performed with online SwissADME database (http://www.swissadme.ch/, accessed on 15 October 2022) [78].

The toxicity of in silico studied compounds were performed by the online tool PROTOX II (https://tox-new.charite.de/protox_II/, accessed on 13 October 2022) [73].