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Pharmacophore generation, atom-based 3D-QSAR, HQSAR and activity cliff analyses of benzothiazine and deazaxanthine derivatives as dual A2A antagonists/MAO‑B inhibitors.
SAR QSAR Environ Res. 2016 Mar; 27(3):183-202.SQ

Abstract

Dual inhibition of A2A and MAO-B is an emerging strategy in neurodegenerative diseases, such as Alzheimer's disease (AD) and Parkinson's disease (PD). In this study, atom-based three-dimensional quantitative structure-activity relationship (3D-QSAR) and hologram quantitative structure-activity relationship (HQSAR) models were generated with benzothiazine and deazaxanthine derivatives. Based on activity against A2A and MAO-B, two statistically significant 3D-QSAR models (r2 = 0.96, q2 = 0.76 and r2 = 0.91, q2 = 0.63) and HQSAR models (r2 = 0.93, q2 = 0.68 and r2 = 0.97, q2 = 0.58) were developed. In an activity cliff analysis, structural outliers were identified by calculating the Mahalanobis distance for a pair of compounds with A2A and MAO-B inhibitory activities. The generated 3D-QSAR and HQSAR models, activity cliff analysis, molecular docking and dynamic studies for dual target protein inhibitors provide key structural scaffolds that serve as building blocks in designing drug-like molecules for neurodegenerative diseases.

Authors+Show Affiliations

a Department of Chemical Technology , University of Calcutta , Kolkata , West Bengal , India.b Department of Pharmaceutical Technology , Jadavpur University , Kolkata , West Bengal , India.a Department of Chemical Technology , University of Calcutta , Kolkata , West Bengal , India.

Pub Type(s)

Journal Article

Language

eng

PubMed ID

26873265

Citation

Bhayye, S S., et al. "Pharmacophore Generation, Atom-based 3D-QSAR, HQSAR and Activity Cliff Analyses of Benzothiazine and Deazaxanthine Derivatives as Dual A2A antagonists/MAO‑B Inhibitors." SAR and QSAR in Environmental Research, vol. 27, no. 3, 2016, pp. 183-202.
Bhayye SS, Roy K, Saha A. Pharmacophore generation, atom-based 3D-QSAR, HQSAR and activity cliff analyses of benzothiazine and deazaxanthine derivatives as dual A2A antagonists/MAO‑B inhibitors. SAR QSAR Environ Res. 2016;27(3):183-202.
Bhayye, S. S., Roy, K., & Saha, A. (2016). Pharmacophore generation, atom-based 3D-QSAR, HQSAR and activity cliff analyses of benzothiazine and deazaxanthine derivatives as dual A2A antagonists/MAO‑B inhibitors. SAR and QSAR in Environmental Research, 27(3), 183-202. https://doi.org/10.1080/1062936X.2015.1136840
Bhayye SS, Roy K, Saha A. Pharmacophore Generation, Atom-based 3D-QSAR, HQSAR and Activity Cliff Analyses of Benzothiazine and Deazaxanthine Derivatives as Dual A2A antagonists/MAO‑B Inhibitors. SAR QSAR Environ Res. 2016;27(3):183-202. PubMed PMID: 26873265.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Pharmacophore generation, atom-based 3D-QSAR, HQSAR and activity cliff analyses of benzothiazine and deazaxanthine derivatives as dual A2A antagonists/MAO‑B inhibitors. AU - Bhayye,S S, AU - Roy,K, AU - Saha,A, Y1 - 2016/02/12/ PY - 2016/2/14/pubmed PY - 2016/2/14/medline PY - 2016/2/14/entrez KW - Alzheimer’s disease KW - Dual targeting KW - HQSAR KW - Parkinson’s disease KW - activity cliff analysis KW - atom-based 3D-QSAR SP - 183 EP - 202 JF - SAR and QSAR in environmental research JO - SAR QSAR Environ Res VL - 27 IS - 3 N2 - Dual inhibition of A2A and MAO-B is an emerging strategy in neurodegenerative diseases, such as Alzheimer's disease (AD) and Parkinson's disease (PD). In this study, atom-based three-dimensional quantitative structure-activity relationship (3D-QSAR) and hologram quantitative structure-activity relationship (HQSAR) models were generated with benzothiazine and deazaxanthine derivatives. Based on activity against A2A and MAO-B, two statistically significant 3D-QSAR models (r2 = 0.96, q2 = 0.76 and r2 = 0.91, q2 = 0.63) and HQSAR models (r2 = 0.93, q2 = 0.68 and r2 = 0.97, q2 = 0.58) were developed. In an activity cliff analysis, structural outliers were identified by calculating the Mahalanobis distance for a pair of compounds with A2A and MAO-B inhibitory activities. The generated 3D-QSAR and HQSAR models, activity cliff analysis, molecular docking and dynamic studies for dual target protein inhibitors provide key structural scaffolds that serve as building blocks in designing drug-like molecules for neurodegenerative diseases. SN - 1029-046X UR - https://www.unboundmedicine.com/medline/citation/26873265/Pharmacophore_generation_atom_based_3D_QSAR_HQSAR_and_activity_cliff_analyses_of_benzothiazine_and_deazaxanthine_derivatives_as_dual_A2A_antagonists/MAO‑B_inhibitors_ L2 - https://www.tandfonline.com/doi/full/10.1080/1062936X.2015.1136840 DB - PRIME DP - Unbound Medicine ER -
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