The present study investigates the virtual screening of natural compounds from the Ayurvedic medicinal plant Balanites aegyptiaca (BA) using the SeeSAR 14.1.0 tool. Molecular docking (MD) was performed using the Lotus database to screen bioactive phytocompounds against the diabetic targets (α-amylase and α-glucosidase). MD analysis revealed that two compounds from BA showed strong Hyde binding affinities to the active sites of both enzymes. Compounds like LTS0035201 for α-amylase and LTS0074106 for α-glucosidase demonstrated promising inhibitory potential, showing the best Hyde docking score and ligand interactions of LTS0035201 (-4.6 and -11.4 KJ/mol) interacted with active site residues and LTS0074106 of (-7.1 and -6.2 KJ/mol) interacted with active site residues. The next milestone will investigate the best hit candidates for molecular dynamic simulation studies. After completion of MD, the compounds will be performed for enzymatic inhibition activity for managing diabetes.
After 3 months, Surendra Kumar has achieved the following milestones:
- SBVS of Balanites aegyptiaca (BA) compounds was carried out against α-amylase and α-glucosidase, two crucial enzymes in managing diabetes. Molecular docking studies revealed that LTS0035201 and reference compound displayed the strongest binding affinities i.e., Hyde scores of -4.6 KJ/mol and -4.0 kJ/mol, respectively, along with ligand interaction values of -11.4 and -10.5 kJ/mol. Furthermore, LTS0074106 showed a Hyde score of -7.1 kJ/mol, whereas acarbose exhibited a Hyde score of -6.8 kJ/mol, with related ligand interaction scores of -6.2 kJ/mol and -11.5 kJ/mol. These compounds interact with the active site residues Glu240, Glu232, His299, Asp197, Thr163 and Gln63 in α-amylase, along with Asp404, His674, Asp616, Arg600, and Asp282 in α-glucosidase, thus boosting their capability to inhibit enzyme activity. However, these results reveal that BA compounds have the potential to act as leads for the development of natural treatment of anti-diabetic agents.
- The top-ranked phytocompounds were identified for the respective targets of diabetes. These compounds will be explored for molecular dynamic simulation studies to understand the stability of protein-ligand complexes.
- After Molecular Dynamic simulation, the in vitro biological studies (enzymatic inhibition assay) will be carried out in the last milestone.