Molecular Simulation Approach for Screening Bioactive Compounds using HerbalDB Database as Potential Candidate for Alzheimer’s Inhibitor

Immanuelle Kezia, Ninik Mudjihartini, Linda Erlina, Fadilah

Research output: Chapter in Book/Report/Conference proceedingConference contribution


Alzheimer's disease is one of the neurodegenerative diseases that afflict the elderly. One of the symptoms is a loss of cognitive ability due to neuronal death caused by amyloid plaque accumulation. Alzheimer's disease is one of the diseases with high treatment costs. Drugs for Alzheimer's treatment only treat the symptoms, not the disease itself. According to NIH guidelines, several pathways, such as the mitochondrial cascade, can be used to develop drugs for Alzheimer's disease. Caspase3 is a protein that plays an important role in the mitochondrial cascade, particularly in apoptosis. It is hoped that by targeting caspase3, Alzheimer's therapy will be more effective. Indonesia is a rich country, particularly in medicinal plants. The medicinal plants are consumed by the locals by converting them into a drinkable solution known as jamu. Jamu is thought to help with immunity, stamina, and disease prevention. Medicinal plants also contain bioactive compounds. We used the Ligand-Based Drug Design and Structure-Based Drug Design approaches to screen bioactive compounds in Indonesia to find the best compound candidate. As a protein target, we chose caspse3. In addition, we performed ADMETOX prediction, molecular docking, and molecular dynamic simulation on forty 3D structures of bioactive compounds that have been screened and donepezil as an FDA approved Alzheimer's drug. We discovered that Miraxanthin-V had a higher binding affinity than donepezil using molecular docking and molecular dynamic simulation. As a result, we can conclude that Miraxanthin-V has a high potential for inhibiting apoptosis via caspase3
Original languageEnglish
Title of host publication15th Asian Congress on Biotechnology in conjunction with 7th International Symposium on Biomedical Engineering
Number of pages13
Publication statusPublished - 6 Oct 2022


  • Bioactive compound
  • molecular simulation
  • Alzheimer Disease


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