In Silico Validation Studies of Cyanobacterial Bioactive Compounds Against Α-amylase and Α-glucosidase Markers in Type 2 Diabetes Mellitus

The study aims to assess the binding efficiency of cyanobacterial compounds against key Type 2 Diabetes Mellitus (T2DM) targets, α-amylase and α-glucosidase, using an in-silico approach. Additionally, it aims to design drugs with minimal adverse effects or no toxicity to inhibit the complications and help in the management of T2DM.

Twenty-five (25) cyanobacterial bioactive compounds were sourced from various cyanobacterial strains via the PubChem database. The three-dimensional structures of the target proteins, α-amylase (1KB3) and α-glucosidase (1QOX) were obtained from RCSB PDB and visualized using Discovery Studio Visualizer 3.0. Molecular docking was performed using AutoDock 4.2 and Cygwin.

Studies revealed that Ethyl tumonoate A, Debromoaplysiatoxin, and Scytoscalalrol exhibited higher binding interactions with α-amylase (1KB3), while Ambiguine I Isonitrile, Scytoscalalrol, and Cylindrospermopsin displayed higher binding affinities with α-glucosidase (1QOX) among the tested cyanobacterial bioactive compounds. These compounds exhibited greater binding affinities compared to synthetic drugs like metformin (-7.66 kcal/mol) and acarbose (-8.86 kcal/mol).

Our findings suggest that cyanobacterial bioactive compounds, particularly Ethyl tumonoate A, Ambiguine I Isonitrile, Cylindrospermopsin, and Scytoscalalrol, possess potential binding affinities with T2DM-related targets, making them promising lead compounds for the development of novel drugs with fewer side effects for the management of T2DM and its associated complications.