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Journal of Biomolecular Structure and Dynamics Volume 36, 2018 - Issue 10
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Research Article

Improvising 5-HT7R homology model for design of high affinity ligands: model validation with docking, embrace minimization, MM-GBSA, and molecular dynamic simulations

Preeti JhaDivision of Cyclotron and Radiopharmaceutical Sciences, Institute of Nuclear Medicine and Allied Sciences, Brig. S. K. Majumdar Road, Timarpur, New Delhi110054, India;Department of Chemistry, Indian Institute of Technology (IIT), Hauz Khas, New Delhi110016, India
,
Shubhra ChaturvediDivision of Cyclotron and Radiopharmaceutical Sciences, Institute of Nuclear Medicine and Allied Sciences, Brig. S. K. Majumdar Road, Timarpur, New Delhi110054, India
,
SwastikaDivision of Cyclotron and Radiopharmaceutical Sciences, Institute of Nuclear Medicine and Allied Sciences, Brig. S. K. Majumdar Road, Timarpur, New Delhi110054, India
,
Sunil PalDivision of Cyclotron and Radiopharmaceutical Sciences, Institute of Nuclear Medicine and Allied Sciences, Brig. S. K. Majumdar Road, Timarpur, New Delhi110054, India
,
Nidhi JainDepartment of Chemistry, Indian Institute of Technology (IIT), Hauz Khas, New Delhi110016, India
&
Anil K. MishraDivision of Cyclotron and Radiopharmaceutical Sciences, Institute of Nuclear Medicine and Allied Sciences, Brig. S. K. Majumdar Road, Timarpur, New Delhi110054, IndiaCorrespondence[email protected]
[email protected]
Pages 2475-2494 | Received 21 Dec 2016, Accepted 18 Jul 2017, Published online: 09 Aug 2017

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Preeti Jha, Shubhra Chaturvedi, Ruchika Bhat, Nidhi Jain & Anil K. Mishra. (2022) Insights of ligand binding in modeled h5-HT1A receptor: homology modeling, docking, MM-GBSA, screening and molecular dynamics. Journal of Biomolecular Structure and Dynamics 40:22, pages 11625-11637.
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Anju C.P.Sunitha Subhramanian, Natalia Sizochenko, Anu R. Melge, Jerzy Leszczynski & C. Gopi Mohan. (2019) Multiple e-Pharmacophore modeling to identify a single molecule that could target both streptomycin and paromomycin binding sites for 30S ribosomal subunit inhibition. Journal of Biomolecular Structure and Dynamics 37:6, pages 1582-1596.
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Varun Chahal, Sonam Nirwan & Rita Kakkar. (2019) Combined approach of homology modeling, molecular dynamics, and docking: computer-aided drug discovery. Physical Sciences Reviews 4:10.
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Preeti Jha, Shubhra Chaturvedi, Anju, Ankur Kaul, Nidhi Jain & Anil K. Mishra. (2019) Acetylated Benzothiazolone as Homobivalent SPECT Metallo-Radiopharmaceutical 99m Tc-(6-AcBTZ) 2 DTPA: Design, Synthesis, and Preclinical Evaluation for Mapping 5-HT 1A/7 Receptors . ACS Omega 4:6, pages 10044-10055.
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