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Pharmacophore mapping-based virtual screening followed by molecular docking studies in search of potential acetylcholinesterase inhibitors as anti-Alzheimer's agents.
Biosystems. 2014 Feb; 116:10-20.B

Abstract

Alzheimer's disease (AD) is turning out to be one of the lethal diseases in older people. Acetylcholinesterase (AChE) is a crucial target in designing of drugs against AD. The present in silico study was carried out to explore natural compounds as potential AChE inhibitors. Virtual screening, via drug-like ADMET filter, best pharmacophore model and molecular docking analyses, has been utilized to identify putative novel AChE inhibitors. The InterBioScreen's Natural Compound (NC) database was first filtered by applying drug-like ADMET properties and then with the pharmacophore-based virtual screening followed by molecular docking analyses. Based on docking score, interaction patterns and calculated activity, the final hits were selected and these consist of coumarin and non-coumarin classes of compounds. Few hits were found to have been already reported for their AChE inhibitory activity in different literatures confirming reliability of our pharmacophore model. The remaining hits are suggested to be potential AChE inhibitors for AD.

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Publisher Full Text (DOI)

Authors+Show Affiliations

Ambure P
Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700032, India.
Kar S
Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700032, India.
Roy K
Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700032, India. Electronic address: kunalroy_in@yahoo.com.

MeSH

AcetylcholinesteraseAlzheimer DiseaseCholinesterase InhibitorsMolecular Docking SimulationQuantitative Structure-Activity Relationship

Pub Type(s)

Journal Article
Research Support, Non-U.S. Gov't

Language

eng

PubMed ID

24325852

Citation

Ambure, Pravin, et al. "Pharmacophore Mapping-based Virtual Screening Followed By Molecular Docking Studies in Search of Potential Acetylcholinesterase Inhibitors as anti-Alzheimer's Agents." Bio Systems, vol. 116, 2014, pp. 10-20.
Ambure P, Kar S, Roy K. Pharmacophore mapping-based virtual screening followed by molecular docking studies in search of potential acetylcholinesterase inhibitors as anti-Alzheimer's agents. Biosystems. 2014;116:10-20.
Ambure, P., Kar, S., & Roy, K. (2014). Pharmacophore mapping-based virtual screening followed by molecular docking studies in search of potential acetylcholinesterase inhibitors as anti-Alzheimer's agents. Bio Systems, 116, 10-20. https://doi.org/10.1016/j.biosystems.2013.12.002
Ambure P, Kar S, Roy K. Pharmacophore Mapping-based Virtual Screening Followed By Molecular Docking Studies in Search of Potential Acetylcholinesterase Inhibitors as anti-Alzheimer's Agents. Biosystems. 2014;116:10-20. PubMed PMID: 24325852.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Pharmacophore mapping-based virtual screening followed by molecular docking studies in search of potential acetylcholinesterase inhibitors as anti-Alzheimer's agents. AU - Ambure,Pravin, AU - Kar,Supratik, AU - Roy,Kunal, Y1 - 2013/12/08/ PY - 2013/09/02/received PY - 2013/11/25/revised PY - 2013/12/02/accepted PY - 2013/12/12/entrez PY - 2013/12/12/pubmed PY - 2014/9/16/medline KW - Acetylcholinesterase inhibitor KW - Alzheimer's disease KW - Molecular docking KW - Pharmacophore mapping KW - QSAR KW - Virtual screening SP - 10 EP - 20 JF - Bio Systems JO - Biosystems VL - 116 N2 - Alzheimer's disease (AD) is turning out to be one of the lethal diseases in older people. Acetylcholinesterase (AChE) is a crucial target in designing of drugs against AD. The present in silico study was carried out to explore natural compounds as potential AChE inhibitors. Virtual screening, via drug-like ADMET filter, best pharmacophore model and molecular docking analyses, has been utilized to identify putative novel AChE inhibitors. The InterBioScreen's Natural Compound (NC) database was first filtered by applying drug-like ADMET properties and then with the pharmacophore-based virtual screening followed by molecular docking analyses. Based on docking score, interaction patterns and calculated activity, the final hits were selected and these consist of coumarin and non-coumarin classes of compounds. Few hits were found to have been already reported for their AChE inhibitory activity in different literatures confirming reliability of our pharmacophore model. The remaining hits are suggested to be potential AChE inhibitors for AD. SN - 1872-8324 UR - https://www.unboundmedicine.com/medline/citation/24325852/Pharmacophore_mapping_based_virtual_screening_followed_by_molecular_docking_studies_in_search_of_potential_acetylcholinesterase_inhibitors_as_anti_Alzheimer's_agents_ DB - PRIME DP - Unbound Medicine ER -