Computational investigations of bio-active phytoconstituents from Chamaecostus cuspidatus (Nees & Mart.) C. Specht & D.W. Stev. against peroxisome proliferator-activated receptor gamma (PPARG) protein of type 2 diabetes mellitus
DOI:
https://doi.org/10.14719/pst.5933Keywords:
molecular docking, molecular dynamics simulation, normal mode analysis, quantum chemical calculation, type 2 diabetes mellitusAbstract
Abnormalities in the body's propensity to control and take advantage of sugar as fuel result in type 2 diabetes mellitus (T2DM). Targeting the transcription factor peroxisome proliferator-activated receptor gamma (PPARG) protein, which controls the expression of proteins critical to the progression of type 2 diabetes mellitus (T2DM), is an intriguing approach for treating T2DM. Therefore, the current study focuses on predicting more effective natural compounds for better treatment. Chamaecostus cuspidatus (Nees & Mart.) C. Specht & D. W. Stev. belonging to the family Costaceae, traditionally acknowledged as an insulin herb, has been taken for the study. Phytocompounds were collected from the published literature, followed by in silico ADMET toxicity checking and molecular docking study against the PPARG protein at its specific binding sites. A quantum computation study was performed to check the reactivity of the ligands and normal mode analysis (NMA) was employed to study and characterize the selected protein's flexibility and stability with network analysis. Anti-diabetic drug Biguanide (Metformin) was taken as a standard drug. From this study, Kaempferol resulted with a premier imperative affinity of -7.1 kcal/Mol, with the lowest band gap energy that forms one conventional hydro bond with His466, which is suggested as a new drug molecule for T2DM treatment. In molecular dynamics simulation, the natural compound Kaempferol reflected better stability with the target protein PPARG.
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