IN SILICO PHARMACOKINETIC AND MOLECULAR DOCKING STUDY OF VOLATILE COMPOUNDS FROM Parachlorella kessleri AUP5 AS POTENTIAL α-AMYLASE INHIBITORS
TL;DR
Results indicated that 9,12-octadecadienoic acid from Parachlorella kessleri AUP5 has the greatest potential as a potential α-amylase inhibitors, however, more research is required to validate the results of these computational predictions.
Abstract
Diabetes mellitus (DM) is a chronic metabolic disorder with a rapidly increasing global prevalence. The purpose of this study was to determine the potential of volatile compounds from microalgae Parachlorella kessleri AUP5 as potential α-amylase inhibitors through in silico approach. Analysis of the similarity of the drug was carried out with the Swiss ADME on the basis of Lipinski rule of five. Molecular screening was performed using Molecular Operating Environment (MOE). The volatile compounds with the highest inhibitor potential toward α-amylase is 9,12-octadecadienoic acid with a docking score of −6.215 kcal/mol. The compound interacted with key amino acid residues such as Ala198, His201, Ile235 and Asp195 at the enzyme binding site. The results indicated that 9,12-octadecadienoic acid from Parachlorella kessleri AUP5 has the greatest potential as a potential α-amylase inhibitors. However, more research is required to validate the results of these computational predictions.