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Journal of Biomolecular Structure and Dynamics Volume 38, 2020 - Issue 9
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Research Articles

Identifying potential GluN2B subunit containing N-Methyl-D-aspartate receptor inhibitors: an integrative in silico and molecular modeling approach

Ravi SinghPharmaceutical Chemistry Research Laboratory, Department of Pharmaceutical Engineering & Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi, India; View further author information
,
Ankit GaneshpurkarPharmaceutical Chemistry Research Laboratory, Department of Pharmaceutical Engineering & Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi, India; View further author information
,
Devendra KumarPharmaceutical Chemistry Research Laboratory, Department of Pharmaceutical Engineering & Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi, India; View further author information
,
Dileep KumarPoona College of Pharmacy, Bharti Vidyapeeth University, Pune, IndiaView further author information
,
Ashok KumarPharmaceutical Chemistry Research Laboratory, Department of Pharmaceutical Engineering & Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi, India; View further author information
&
Sushil Kumar SinghPharmaceutical Chemistry Research Laboratory, Department of Pharmaceutical Engineering & Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi, India; Correspondence[email protected]
View further author information
Pages 2533-2545 | Received 18 Apr 2019, Accepted 18 Jun 2019, Published online: 04 Jul 2019

Citations (19)

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Read on this site (9)

Powsali Ghosh, Ravi Singh, Ankit Ganeshpurkar, Rayala Swetha, Devendra Kumar, Sushil Kumar Singh & Ashok Kumar. (2023) Identification of potential death-associated protein kinase-1 (DAPK1) inhibitors by an integrated ligand-based and structure-based computational drug design approach. Journal of Biomolecular Structure and Dynamics 41:20, pages 10785-10797.
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Ravi Singh, Ankit Vyankatrao Pokle, Powsali Ghosh, Ankit Ganeshpurkar, Rayala Swetha, Sushil Kumar Singh & Ashok Kumar. (2023) Pharmacophore-based virtual screening, molecular docking and molecular dynamics simulations study for the identification of LIM kinase-1 inhibitors. Journal of Biomolecular Structure and Dynamics 41:13, pages 6089-6103.
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Asha Anand, Powsali Ghosh, Ravi Singh, Nilesh Gajanan Bajad, Ashok Kumar & Sushil Kumar Singh. (2023) Identification of potent histone deacetylase 2 (HDAC2) inhibitors through combined structure and ligand-based designs and molecular modelling approach. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-20.
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Shravan B. Rathod, Pravin B. Prajapati, Ranjan Pal & Mohmedyasin F. Mansuri. (2023) AMPA GluA2 subunit competitive inhibitors for PICK1 PDZ domain: Pharmacophore-based virtual screening, molecular docking, molecular dynamics simulation, and ADME studies. Journal of Biomolecular Structure and Dynamics 41:1, pages 336-351.
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Ankit Ganeshpurkar, Ravi Singh, Devendra Kumar, Gopichand Gutti, Divya Sardana, Shalini Shivhare, Ravi Bhushan Singh, Ashok Kumar & Sushil Kumar Singh. (2022) Development of homology model, docking protocol and Machine-Learning based scoring functions for identification of Equus caballus’s butyrylcholinesterase inhibitors. Journal of Biomolecular Structure and Dynamics 40:24, pages 13693-13710.
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Iqrar Ahmad, Dileep Kumar & Harun Patel. (2022) Computational investigation of phytochemicals from Withania somnifera (Indian ginseng/ashwagandha) as plausible inhibitors of GluN2B-containing NMDA receptors. Journal of Biomolecular Structure and Dynamics 40:17, pages 7991-8003.
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Nancy Tripathi, Bharat Goel, Nivedita Bhardwaj, Bharat Sahu, Hemant Kumar & Shreyans K. Jain. (2022) Virtual screening and molecular simulation study of natural products database for lead identification of novel coronavirus main protease inhibitors. Journal of Biomolecular Structure and Dynamics 40:8, pages 3655-3667.
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Sunita Gupta & Vibha Gupta. (2021) Homology modeling, structural insights and in-silico screening for selective inhibitors of mycobacterial CysE. Journal of Biomolecular Structure and Dynamics 39:5, pages 1547-1560.
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Ankit Ganeshpurkar, Ravi Singh, Pravin Gangaram Gore, Devendra Kumar, Gopichand Gutti, Ashok Kumar & Sushil Kumar Singh. (2020) Structure-based screening and molecular dynamics simulation studies for the identification of potential acetylcholinesterase inhibitors. Molecular Simulation 46:3, pages 169-185.
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Articles from other publishers (10)

Kushal Bora, Manash Sarma, Shankar Prasad Kanaujia & Vikash Kumar Dubey. (2023) Dual-target drugs against Leishmania donovani for potential novel therapeutics. Scientific Reports 13:1.
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Ankit Ganeshpurkar, Ravi Singh, Pratigya Tripathi, Qadir Alam, Sairam Krishnamurthy, Ashok Kumar & Sushil K. Singh. (2023) Effect of sulfonamide derivatives of phenylglycine on scopolamine‐induced amnesia in rats . Ibrain 9:1, pages 13-31.
Crossref
Pratigya Tripathi, Ankit Ganeshpurkar, Sushil Kumar Singh & Sairam Krishnamurthy. (2022) Identification of novel glucocerebrosidase chaperone for potential treatment of Parkinson's disease: An approach using in silico virtual screening, molecular docking and molecular dynamics, and in vitro studies. International Journal of Biological Macromolecules.
Crossref
Rayala Swetha, Anjali Sharma, Ravi Singh, Ankit Ganeshpurkar, Devendra Kumar, Ashok Kumar & Sushil K. Singh. (2022) Combined ligand-based and structure-based design of PDE 9A inhibitors against Alzheimer’s disease. Molecular Diversity 26:5, pages 2877-2892.
Crossref
Ankit Ganeshpurkar, Ravi Singh, Devendra Kumar, Gopichand Gutti, Pravin Gore, Bharat Sahu, Ashok Kumar & Sushil Kumar Singh. (2022) Identification of sulfonamide-based butyrylcholinesterase inhibitors using machine learning. Future Medicinal Chemistry 14:14, pages 1049-1070.
Crossref
Ankit Ganeshpurkar, Ravi Singh, Shalini Shivhare, Divya, Devendra Kumar, Gopichand Gutti, Ravibhushan Singh, Ashok Kumar & Sushil Kumar Singh. (2021) Improved machine learning scoring functions for identification of Electrophorus electricus’s acetylcholinesterase inhibitors. Molecular Diversity 26:3, pages 1455-1479.
Crossref
MingQiang Zheng, Hazem Ahmed, Kelly Smart, Yuping Xu, Daniel Holden, Michael Kapinos, Zachary Felchner, Ahmed Haider, Gilles Tamagnan, Richard E. Carson, Yiyun Huang & Simon M. Ametamey. (2022) Characterization in nonhuman primates of (R)-[18F]OF-Me-NB1 and (S)-[18F]OF-Me-NB1 for imaging the GluN2B subunits of the NMDA receptor. European Journal of Nuclear Medicine and Molecular Imaging 49:7, pages 2153-2162.
Crossref
Ankit Ganeshpurkar, Ravi Singh, Devendra Kumar, Pravin Gore, Shalini Shivhare, Divya Sardana, Swetha Rayala, Ashok Kumar & Sushil Kumar Singh. (2022) Identification of sulfonamide based butyrylcholinesterase inhibitors through scaffold hopping approach. International Journal of Biological Macromolecules 203, pages 195-211.
Crossref
Mootaz M. Salman, Zaid Al-Obaidi, Philip Kitchen, Andrea Loreto, Roslyn M. Bill & Richard Wade-Martins. (2021) Advances in Applying Computer-Aided Drug Design for Neurodegenerative Diseases. International Journal of Molecular Sciences 22:9, pages 4688.
Crossref
Pedro Cruz-Vicente, Luís A. Passarinha, Samuel Silvestre & Eugenia Gallardo. (2021) Recent Developments in New Therapeutic Agents against Alzheimer and Parkinson Diseases: In-Silico Approaches. Molecules 26:8, pages 2193.
Crossref

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