IN SILICO PHARMACOKINETIC AND MOLECULAR DOCKING STUDY OF VOLATILE COMPOUNDS FROM Parachlorella kessleri AUP5 AS POTENTIAL α-AMYLASE INHIBITORS

Arif Juliari Kusnanda (Department of Chemistry, Faculty of Mathematics and Natural Science, Universitas Negeri Padang, Padang, Indonesia)
Fajri Ikhsan (Department of Chemistry, Faculty of Mathematics and Natural Science, Universitas Negeri Padang, Padang, Indonesia)
Dede Rahman Agustian (Department of Medicine, Faculty of Medicine, Universitas Negeri Padang, Padang, Indonesia)
Syafrizayanti Syafrizayanti (Department of Chemistry, Faculty of Mathematics and Natural Science, Universitas Andalas, Padang, Indonesia)
Afrizal Afrizal (Department of Chemistry, Faculty of Mathematics and Natural Science, Universitas Andalas, Padang, Indonesia)
Armaini Armaini (Department of Chemistry, Faculty of Mathematics and Natural Science, Universitas Andalas, Padang, Indonesia)
Rahmi Sukratilla (Department of Chemistry, Faculty of Mathematics and Natural Science, Universitas Negeri Padang, Padang, Indonesia)
Rindi Antika (Department of Chemistry Faculty of Mathematics and Natural Science, Universitas Negeri Padang, Padang, Indonesia)

AL-ULUM: JURNAL SAINS DAN TEKNOLOGI
Vol 12 No 2 (2026)

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.