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Journal of Biomolecular Structure and Dynamics Volume 37, 2019 - Issue 4
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Research Article

A novel identification approach for discovery of 5-HydroxyTriptamine 2A antagonists: combination of 2D/3D similarity screening, molecular docking and molecular dynamics

Rakesh KumarTranslational Bioinformatics Group, International Centre for Genetic Engineering and Biotechnology (ICGEB), Aruna Asaf Ali Marg, New Delhi110067, India
,
Dhananjay JadeTranslational Bioinformatics Group, International Centre for Genetic Engineering and Biotechnology (ICGEB), Aruna Asaf Ali Marg, New Delhi110067, IndiaORCID Iconhttp://orcid.org/0000-0002-3009-5915
ORCID Icon &
Dinesh GuptaTranslational Bioinformatics Group, International Centre for Genetic Engineering and Biotechnology (ICGEB), Aruna Asaf Ali Marg, New Delhi110067, IndiaCorrespondence[email protected]
ORCID Iconhttp://orcid.org/0000-0002-7548-8835
ORCID Icon
Pages 931-943 | Received 27 Sep 2017, Accepted 17 Feb 2018, Published online: 05 Mar 2018

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Sunil Kumar Patnaik, Selvaraj Ayyamperumal, Dhananjay Jade, Nagarjuna Palathoti, Krishna Swaroop Akey, Srikanth Jupudi, Michael A. Harrison, Sreenivasan Ponnambalam, Nanjan MJ & Chandrasekar MJN. (2023) Virtual high throughput screening of natural peptides against ErbB1 and ErbB2 to identify potential inhibitors for cancer chemotherapy. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-24.
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Gizem Tatar, Tugba Taskin Tok, Bulent Ozpolat & Mehmet AY. (2022) Structure prediction of eukaryotic elongation factor-2 kinase and identification of the binding mechanisms of its inhibitors: homology modeling, molecular docking, and molecular dynamics simulation. Journal of Biomolecular Structure and Dynamics 40:24, pages 13355-13365.
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Selvaraj Ayyamperumal, Dhananjay Jade, Vyshnavi Tallapaneni, M. J. N. Chandrasekar & M. J. Nanjan. (2022) In silico screening of FDA approved drugs against ACE2 receptor: potential therapeutics to inhibit the entry of SARS-CoV-2 to human cells. Journal of Biomolecular Structure and Dynamics 40:21, pages 11383-11394.
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Surender Mohan, Dhananjay Jade, Sonal Gupta, Selvaraj Ayyamperumal, M. J. N Chandrasekar & M. J. Nanjan. (2022) Virtual high-throughput screening: potential inhibitors for the mycobacterial α-subunit of tryptophan synthase. Molecular Simulation 48:4, pages 342-353.
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Tanuj Sharma & Mohammad Imran Siddiqi. (2019) In silico identification and design of potent peptide inhibitors against PDZ-3 domain of Postsynaptic Density Protein (PSD-95). Journal of Biomolecular Structure and Dynamics 37:5, pages 1241-1253.
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