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Journal of Biomolecular Structure and Dynamics Volume 39, 2021 - Issue 4
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Research Articles

Pharmacophore-guided fragment-based design of novel mammalian target of rapamycin inhibitors: extra precision docking, fingerprint-based 2D and atom-based 3D-QSAR modelling

Avinash KumarDepartment of Pharmaceutical Chemistry, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, Karnataka, India
,
Sudhanshu RaiDepartment of Pharmaceutical Chemistry, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, Karnataka, India
,
Ekta RathiDepartment of Pharmaceutical Chemistry, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, Karnataka, India
,
Paridhi AgarwalDepartment of Pharmaceutical Chemistry, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, Karnataka, India
&
Suvarna G. KiniDepartment of Pharmaceutical Chemistry, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, Karnataka, IndiaCorrespondence[email protected]
Pages 1155-1173 | Received 04 Dec 2019, Accepted 03 Feb 2020, Published online: 19 Feb 2020

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Mohan Gupta, Avinash Kumar, Chakrawarti Prasun, Maya S. Nair, Suvarna G. Kini, Divya Yadav & Sumitra Nain. (2023) Design, synthesis, extra-precision docking, and molecular dynamics simulation studies of pyrrolidin-2-one derivatives as potential acetylcholinesterase inhibitors. Journal of Biomolecular Structure and Dynamics 41:13, pages 6282-6294.
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Articles from other publishers (8)

Jinqiang Zhang, Qin Liu, Dapeng Su, Liangyuan Li, Chenghong Xiao, Hui He, Zili You & Tao Zhou. (2023) Akebia saponin D acts via the PPAR ‐gamma pathway to reprogramme a pro‐neurogenic microglia that can restore hippocampal neurogenesis in mice exposed to chronic mild stress . CNS Neuroscience & Therapeutics 29:9, pages 2555-2571.
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Avinash Kumar, Chakrawarti Prasun, Ekta Rathi, Maya S. Nair & Suvarna G. Kini. (2023) Identification of potential DNA gyrase inhibitors: virtual screening, extra-precision docking and molecular dynamics simulation study. Chemical Papers.
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Shraddha Parate, Vikas Kumar, Jong Chan Hong & Keun Woo Lee. (2023) Investigation of Macrocyclic mTOR Modulators of Rapamycin Binding Site via Pharmacoinformatics Approaches. Computational Biology and Chemistry, pages 107875.
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Maheshkumar Borkar, Arati Prabhu, Abhishek Kanugo & Rupesh Kumar Gautam. 2023. Computational Approaches in Drug Discovery, Development and Systems Pharmacology. Computational Approaches in Drug Discovery, Development and Systems Pharmacology 159 182 .
Mi Li, Jingmei Yu, Huan Deng, Shansha Xie, Qiuling Li, Yuping Zhao, Shubin Yin & Yi-Fei Ji. (2022) Upregulation of glutamate transporter 1 by mTOR/Akt pathway in astrocyte culture during oxygen–glucose deprivation and reoxygenation. Experimental Brain Research 241:1, pages 201-209.
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Shraddha Parate, Vikas Kumar, Jong Chan Hong & Keun Woo Lee. (2022) Putative dual inhibitors of mTOR and RET kinase from natural products: Pharmacophore-based hierarchical virtual screening. Journal of Molecular Liquids 350, pages 118562.
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Avinash Kumar, Revathi Rajappan, Suvarna G. Kini, Ekta Rathi, Sriram Dharmarajan & K. Sreedhara Ranganath Pai. (2021) e-Pharmacophore model-guided design of potential DprE1 inhibitors: synthesis, in vitro antitubercular assay and molecular modelling studies. Chemical Papers 75:10, pages 5571-5585.
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Shraddha Parate, Vikas Kumar, Jong Chan Hong & Keun Woo Lee. (2021) Identification of Flavonoids as Putative ROS-1 Kinase Inhibitors Using Pharmacophore Modeling for NSCLC Therapeutics. Molecules 26:8, pages 2114.
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