Molecular docking studies of methanol seed fractions of buchholzia coriacea gc-ms identified compounds via experimental and computational models
DOI:
https://doi.org/10.22376/ijlpr.v15i3.2010Keywords:
Experimental model, Computational model, Molecular Docking, Buchholzia coriacea, GC-MSAbstract
This study aimed to examine the molecular docking studies of methanol seed fractions of Buchholzia coriacea GCMS identified compounds against target compound protein structure via experimental and computational models. This study identified the active sites, as well as the functional groups (Methane isocyanato, xylene) in the α-amylase and α-glucosidase enzymes which were competitively inhibited. The mode of inhibition of in vitro α-amylase and α-glucosidase activity on the carbohydrate metabolizing enzymes was established to be competitive inhibition. The result of the oxidative stress enzyme shows that, there was a significant decrease (p<0.05) in super oxide dismutase (SOD), catalase (CAT), reduced glutathione (GSH) and a significant increase (p>0.05) in TBARS in diabetic rats when compared with normal and extract treated rats. A closer look at the results of the carbohydrate metabolizing enzymes shows that there was a significant increase (p>0.05) in Hexokinase, Phosphofructokinase (PFK), Glucose-6-phosphatase and Liver glycogen. When looking at the kidney function indices, the results reveal that there was a significant decrease (p<0.05) in Serum creatinine, Serum Urea and Serum Albumin, when compared with the diabetic control and extract treated Rats. Molecular docking of GC-MS-identified phyto-compounds from Buchholzia coriacea methanol seed fractions demonstrates strong binding potential to target proteins, supporting their therapeutic relevance. These findings, validated through experimental and computational models, highlight the plant’s promise for future drug development.
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