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SAR and QSAR in Environmental Research Volume 26, 2015 - Issue 6
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Articles

3D-QSAR and docking studies on adenosine A2A receptor antagonists by the CoMFA method

E. PourbasheerDepartment of Chemistry, Payame Noor University (PNU), Tehran, IranCorrespondence[email protected]
,
S. Shokouhi TabarDepartment of Chemistry, Payame Noor University (PNU), Tehran, Iran
,
V.H. MasandDepartment of Chemistry, Vidya Bharati College, Camp, Amravati, Maharashtra, India
,
R. AalizadehLaboratory of Analytical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Athens, Greece
&
M.R. GanjaliCenter of Excellence in Electrochemistry, Faculty of Chemistry, University of Tehran, Tehran, Iran;Biosensor Research Center, Endocrinology & Metabolism Research Center, Tehran University of Medical Sciences, Tehran, Iran
Pages 461-477 | Received 21 Apr 2015, Accepted 05 May 2015, Published online: 08 Jun 2015

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V.H. Masand, V. Rastija, M.K. Patil, A. Gandhi & A. Chapolikar. (2020) Extending the identification of structural features responsible for anti-SARS-CoV activity of peptide-type compounds using QSAR modelling. SAR and QSAR in Environmental Research 31:9, pages 643-654.
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A. K. Halder, S. A. Amin, T. Jha & S. Gayen. (2017) Insight into the structural requirements of pyrimidine-based phosphodiesterase 10A (PDE10A) inhibitors by multiple validated 3D QSAR approaches. SAR and QSAR in Environmental Research 28:3, pages 253-273.
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E. Pourbasheer & R. Aalizadeh. (2016) 3D-QSAR and molecular docking study of LRRK2 kinase inhibitors by CoMFA and CoMSIA methods. SAR and QSAR in Environmental Research 27:5, pages 385-407.
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Zenghou Xing, Zhuoliang Liu, Jinfeng Liu, Youhou Xu, Min Lu, Solomon Felix Dan, Hong Zhang, Pengliang Wang, Jialin Yang & Peng Zhu. (2022) Cloning and expression of the thioredoxin gene in Cherax quadricarinatus (Von Martens, 1868) (Decapoda: Astacidea: Parastacidae) under bacterial stress . Journal of Crustacean Biology 42:2.
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Leen Kalash, Ian Winfield, Dewi Safitri, Marcel Bermudez, Sabrina Carvalho, Robert Glen, Graham Ladds & Andreas Bender. (2021) Structure‐based identification of dual ligands at the A2AR and PDE10A with anti‐proliferative effects in lung cancer cell‐lines. Journal of Cheminformatics 13:1.
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Nilima Rani Das, Sneha Prabha Mishra & P. Ganga Raju Achary. (2021) Evaluation of molecular structure based descriptors for the prediction of pEC50(M) for the selective adenosine A2A Receptor. Journal of Molecular Structure 1232, pages 130080.
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Omar H.A. Al-Attraqchi, Mahesh Attimarad, Katharigatta N. Venugopala, Anroop Nair & Noor H.A. Al-Attraqchi. (2019) Adenosine A2A Receptor as a Potential Drug Target - Current Status and Future Perspectives. Current Pharmaceutical Design 25:25, pages 2716-2740.
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Ning-ning Guo, Xue-jun Sun, Ya-kai Xie, Gui-wen Yang & Cui-jie Kang. (2019) Cloning and functional characterization of thioredoxin gene from kuruma shrimp Marsupenaeus japonicus. Fish & Shellfish Immunology 86, pages 429-435.
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Adnane Aouidate, Adib Ghaleb, Mounir Ghamali, Samir Chtita, Abdellah Ousaa, M’barek Choukrad, Abdelouahid Sbai, Mohammed Bouachrine & Tahar Lakhlifi. (2018) Structural basis of pyrazolopyrimidine derivatives as CAMKIIδ kinase inhibitors: insights from 3D QSAR, docking studies and in silico ADMET evaluation. Chemical Papers 72:11, pages 2833-2847.
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Agostinho Lemos, Rita Melo, Irina S. Moreira & M. Natália D. S. Cordeiro. 2018. Computational Modeling of Drugs Against Alzheimer’s Disease. Computational Modeling of Drugs Against Alzheimer’s Disease 61 106 .
Vijay H. Masand, Devidas T. Mahajan, Atish K. Maldhure & Vesna Rastija. (2016) Quantitative structure–activity relationships (QSARs) and pharmacophore modeling for human African trypanosomiasis (HAT) activity of pyridyl benzamides and 3-(oxazolo[4,5-b]pyridin-2-yl)anilides. Medicinal Chemistry Research 25:10, pages 2324-2334.
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