In Silico Analysis of Bioactive Compound Gymnemagenin: in Diabetes Mellitus

Authors : Ramesh Bharadwaj MN; Mythreyi R; Dhanu AS; Poojith N Rajendran; Vinitha Sivasubramaniyan; Karthikeyan Muthusamy; Kanthesh M Basalingappa

Volume/Issue : Volume 8 - 2023, Issue 9 - September

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Background Gymnema sylvestre, a member of the Asclepiadaceae family and commonly known as Gurmar, thrives in the tropical woodlands of southern and central India as well as Sri Lanka. Celebrated for its manifold medicinal attributes, Gymnema sylvestre leaves have earned recognition for their roles as anti-diabetic, hypolipidemic, stomachic, diuretic, refrigerant, astringent, and tonic agents. The primary bioactive components found in G. sylvestre are a complex array of triterpenoid glycosides collectively referred to as gymnemic acids, with gymnemagenin as the shared aglycone. Refined gymnemic acids have demonstrated their effectiveness in combating hyperglycaemia, maintaining normal blood glucose levels, and reducing hyperlipidemia in various in-vitro experiments. The mechanism of action of gymnemic acids involves stimulating the regeneration of pancreatic cells, promoting insulin secretion, and inhibiting the absorption of glucose. Gymnemic acid, a well-known constituent sourced from Gymnema Sylvestre leaves, plays an integral role in numerous polyherbal formulations designed to manage Diabetes Mellitus. It is important to note that gymnemagenin does not exist independently but serves as a common aglycone within gymnemic acids, attainable through processes involving both acidic and basic hydrolysis. Accurate determination of gymnemic acids poses a formidable challenge due to their intricate composition, comprising closely related compounds, and their scarcity as commercially available reference substances. The ongoing research endeavor is dedicated to devising and validating a rapid and exquisitely sensitive methodology for precisely quantifying this constituent.Method Gymnemagenin, a bioactive compound, possesses the unique capability of triggering the secretion of insulin by the beta-cells of Langerhans within the human body. This intriguing phenomenon has been substantiated through meticulous in-silico analysis. We retrieved the Dipeptidyl peptidases (1NU6) protein structure from the Protein Data Bank website and meticulously identified the active site residues of thisprotein based on an extensive review of the existing scientific literature [1]. Furthermore, our investigation led us to select gymnemagenin as the bioactive compound, which we sourced from G. sylvestre via the PubChem website. Following this, we meticulously prepared the lead molecule for docking studies using the powerful Open Babel software. The extracted gymnemagenin product is evaluated and formed into tablets in further study, and aimed to study the G. sylvestre extracts in the pharmacy field either treating the product with the cell lines or the animal models.Results The extracted phytochemicals have shown the presence of several secondary metabolites obtained by phytochemical screening Gymnema sylvestre leaves shown positive results for tannins, saponin, terpenoids, flavonoids. The interaction between the protein and ligands were analysed using docking score. Therefore, the protein-ligand complex was further subjected to optimization by MD simulations using WebGRO from simlabs, also MD simulation trajectories have also been adopted as inputs for MMPBSA calculations of ligand binding free energies and analysis of their binding process.Conclusion Utilizing gymnemagenin as a therapeutic approach for diabetes mellitus presents an exciting opportunity to enhance insulin production effectively. This potential stems from its ability to modulate multiple signalling transduction pathways that play pivotal roles in diabetes management. The core objective of this study is to gauge the effectiveness of phytochemicals in the treatment of diabetes mellitus through rigorous in-silico analysis. Furthermore, these bioactive compounds can be subjected to in-depth examinations in both laboratory and living systems to comprehensively assess their collective impact.

Keywords : In Silico, Molecular Docking, Molecular Dynamics, Diabetes Mellitus.


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