Insight into Jasminum sambac Molecular Docking Interaction with GCK related to Diabetes Mellitus

Abstract

Diabetes mellitus is one of non comunicable disease witrh high prevalencies in Indonesia. The aim of thie study are exploring the potential of J sambac phytochemical constituen for treating DM. The potential of J sambac as a DM therapy candidate was demonstrated through in silico analysis using several databases and computer aided drug discovery tools. The bioactive compounds analyzed were obtained from pubchem data, for the protein database taken from RSCB PDB, to predict or test ADME using SWISSADME and to analyze target proteins and metabolic pathways, biological activity and related diseases using Swiss prediction target prediction and string DB. Performing molecular docking using BIOAVIA Discovery Studio Visualizer version 4.5 and PyRx version 0.8. From the search results for the compounds contained in Jasminum sambacit was found that there were several active compounds contained in it and some of these compounds passed the ADME criteria, namely compounds (Z,Z,Z)-3,6,9-Dodecatrien -1-ol,( Z)-Jasmone, linalool, Nerolidol, (-)-alpha-Cadinol, Benzenemethanol, Benzaldehyde, Linalyl benzoate, 2,2,3,4-Tetramethylpentane. And an in-depth analysis was carried out regarding the bonds that occur and how these compounds bind to the Glucokynase enzymes found in humans and also how their potential is to become an inhibitor of diabetes mellitus. The GCK enzyme protein contained in J.sambac binds to compounds present in J.sambac such as Linalyl Benzoate and also Benzenemethanol, which may result in the bonding that can make these compounds into medicinal compounds for diabetes mellitus.