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Mathematical Modeling and Docking of Medicinal Plants and Synthetic Drugs to Determine Their Effects on Abnormal Expression of Cholinesterase and Acetyl Cholinesterase Proteins in Alzheimer

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Bioinformatics and Biomedical Engineering (IWBBIO 2019)

Part of the book series: Lecture Notes in Computer Science ((LNBI,volume 11466))

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Abstract

Alzheimer’s is a neurodegenerative disease, typically begins slowly and after the passage of time gets worse. Around 70% of the cause of the disease is accepted to be hereditary with numerous genes generally involved. Objective: There are no proper medications for the disease. At present, the most acknowledged Alzheimer’s treatment is cholinesterase inhibitor that inactivates the acetyl cholinesterase chemical to expand acetylcholine level in the brain. Medicinal plants are also used for Alzheimer’s. Here, an In-silico attempt is made to compare the Medicinal plants with synthetic drugs to determine the efficacy of medicinal plants in the treatment of Alzheimer’s, data is collected for both medicinal plants and commercial drugs. Interactions of compounds with proteins are determined and side effects are calculated and compared to find out the best among them. The mathematical modeling of all the drugs is done to determine their effects on proteins expression. It is observed that none of the synthetic drugs interacts with acetyl cholinesterase, while the chemical constituents of medicinal plants represent greater interactions with both cholinesterase and acetyl cholinesterase, as compared to the synthetic drugs. The mathematical modeling of compounds also confirmed the inhibitory effects of medicinal plants compounds on proteins, whereas the synthetic drugs showed an in increase in the expression level of proteins. On the basis of the results, it is suggested that these chemical constituents are better used as the remedy against Alzheimer’s.

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Author information

Authors and Affiliations

  1. Departments of Bioinformatics and Biosciences, Capital University of Science and Technology, Islamabad, Pakistan

    Shaukat Iqbal Malik & Anum Munir

  2. Department of Bioinformatics, Government Post Graduate College Mandian, Abbottabad, Pakistan

    Anum Munir & Azhar Mehmood

  3. Department of Botany, Hazara University, Mansehra, Pakistan

    Ghulam Mujtaba Shah

Authors
  1. Shaukat Iqbal Malik
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  2. Anum Munir
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  3. Ghulam Mujtaba Shah
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  4. Azhar Mehmood
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Corresponding author

Correspondence to Shaukat Iqbal Malik .

Editor information

Editors and Affiliations

  1. Department of Computer Architecture and Computer Technology Higher Technical School of Information Technology and Telecommunications Engineering, CITIC-UGR, Granada, Spain

    Ignacio Rojas

  2. ETSIIT, University of Granada, Granada, Spain

    Olga Valenzuela

  3. CITIC-UGR, University of Granada, Granada, Spain

    Fernando Rojas

  4. Fundacion Progreso y Salud, Granada, Spain

    Francisco Ortuño

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Malik, S.I., Munir, A., Shah, G.M., Mehmood, A. (2019). Mathematical Modeling and Docking of Medicinal Plants and Synthetic Drugs to Determine Their Effects on Abnormal Expression of Cholinesterase and Acetyl Cholinesterase Proteins in Alzheimer. In: Rojas, I., Valenzuela, O., Rojas, F., Ortuño, F. (eds) Bioinformatics and Biomedical Engineering. IWBBIO 2019. Lecture Notes in Computer Science(), vol 11466. Springer, Cham. https://doi.org/10.1007/978-3-030-17935-9_11

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  • DOI: https://doi.org/10.1007/978-3-030-17935-9_11

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  • Publisher Name: Springer, Cham

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  • Online ISBN: 978-3-030-17935-9

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