Structure-Based Virtual Screening and In Silico Evaluation of Marine Algae Metabolites as Potential α-Glucosidase Inhibitors for Antidiabetic Drug Discovery
Bouchra Rossafi, Oussama Abchir, Fatimazahra Guerguer, Kasim Sakran Abass, Imane Yamari, M’hammed El Kouali, Abdelouahid Samadi, Samir Chtita
TL;DR
This study explores seaweed compounds as potential antidiabetic drugs by testing their ability to inhibit α-glucosidase, an enzyme linked to blood sugar control.
Contribution
The study introduces a computational pipeline to identify and evaluate marine algae metabolites as novel α-glucosidase inhibitors.
Findings
Four seaweed-derived compounds showed strong binding affinities and stability in α-glucosidase simulations.
The compounds passed ADMET and drug-likeness criteria, suggesting favorable pharmacological properties.
Molecular dynamics confirmed the structural stability of the ligand–enzyme complexes.
Abstract
Background/Objectives: Diabetes mellitus is a serious global disease characterized by chronic hyperglycemia, resulting from defects in insulin secretion, insulin action, or both. It represents a major health concern affecting millions of people worldwide. This condition can lead to severe complications significantly affecting patients’ quality of life. Due to the limitations and side effects of current therapies, the search for safer and more effective antidiabetic agents, particularly from natural sources, has gained considerable attention. This study investigates the antidiabetic potential of seaweed-derived compounds through structure-based virtual screening targeting α-glucosidase. Methods: A library of compounds derived from the Seaweed Metabolite Database was subjected to a hierarchical molecular docking protocol against α-glucosidase. Extra Precision (XP) docking was employed to…
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Taxonomy
TopicsSeaweed-derived Bioactive Compounds · Natural Antidiabetic Agents Studies · Diverse Scientific Research Studies