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P. Prabitha, Dhivya Shanmugarajan, T. Durai Ananda Kumar & B. R. Prashantha Kumar. (2022) Multi-conformational frame from molecular dynamics as a structure-based pharmacophore model for mapping, screening and identifying ligands against PPAR-γ: a new protocol to develop promising candidates. Journal of Biomolecular Structure and Dynamics 40:6, pages 2663-2673.
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Hourieh Kalhor, Solmaz Sadeghi, Hoda Abolhasani, Reyhaneh Kalhor & Hamzeh Rahimi. (2022) Repurposing of the approved small molecule drugs in order to inhibit SARS-CoV-2 S protein and human ACE2 interaction through virtual screening approaches. Journal of Biomolecular Structure and Dynamics 40:3, pages 1299-1315.
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Mohammad Shiri & Fereshteh Shiri. (2021) An exploratory study on application of various classification models to distinguish switchable-hydrophilicity solvents based on 3D-descriptors. Separation Science and Technology 56:5, pages 961-969.
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Zengjun Xie, Binbin He, Ziyun Jiang & Liang Zhao. (2020) Tanshinone IIA inhibits osteosarcoma growth through modulation of AMPK-Nrf2 signaling pathway. Journal of Receptors and Signal Transduction 40:6, pages 591-598.
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Hourieh Kalhor, Solmaz Sadeghi, Mahya Marashiyan, Reyhaneh Kalhor, Sanaz Aghaei Gharehbolagh, Mohammad Reza Akbari Eidgahi & Hamzeh Rahimi. (2020) Identification of new DNA gyrase inhibitors based on bioactive compounds from streptomyces: structure-based virtual screening and molecular dynamics simulations approaches. Journal of Biomolecular Structure and Dynamics 38:3, pages 791-806.
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Fereshteh Shiri, Somayeh Pirhadi & Jahan B. Ghasemi. (2019) Dynamic structure based pharmacophore modeling of the Acetylcholinesterase reveals several potential inhibitors. Journal of Biomolecular Structure and Dynamics 37:7, pages 1800-1812.
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Amanpreet Kaur & Debasish Mandal. Computational identification and exploration of novel FGFR tyrosine kinase inhibitors for the treatment of cholangiocarcinoma. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-12.
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Jiaqin He, Mei Zhang, Keying Chen, Xiaomeng Wang, Juan Wang & Zhihua Lin. (2023) Structural Optimization for 4-hydroxyphenylpyruvate Dioxygenase Inhibitors
Based on 3D-QSAR, Molecular Docking, SBP Modeling and MOLCAD
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Lavanya Nagamalla, J. V. Shanmukha Kumar, Mohammed Rafi Shaik, Chintakindi Sanjay, Ali M. Alsamhan, Mohsin Ahmed Kasim & Abdulrahman Alwarthan. (2022) Identification of Novel AXL Kinase Inhibitors Using Ligand-Based Pharmacophore Screening and Molecular Dynamics Simulations. Crystals 12:8, pages 1158.
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Habibullah Khalilullah. (2021) Identification of Anti‐Cancer Agents Targeting Aldo‐Keto Reductase (AKR) 1C3 Protein by Pharmacophore Modeling, Virtual Screening and Molecular Docking. ChemistrySelect 6:45, pages 12820-12833.
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Jingxuan Qiu, Xinxin Tian, Jiangru Liu, Yulong Qin, Junjie Zhu, Dongpo Xu & Tianyi Qiu. (2021) Revealing the Mutation Patterns of Drug-Resistant Reverse Transcriptase Variants of Human Immunodeficiency Virus through Proteochemometric Modeling. Biomolecules 11:9, pages 1302.
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Safoura Hariri, Behnam Rasti, Farhad Shirini & Jahan B. Ghasemi. (2021) A combined structure-based pharmacophore modeling and 3D-QSAR study on a series of N-heterocyclic scaffolds to screen novel antagonists as human DHFR inhibitors. Structural Chemistry 32:4, pages 1571-1588.
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Duangnapa Kiriwan & Kiattawee Choowongkomon. (2021) In silico structural elucidation of the rabies RNA-dependent RNA polymerase (RdRp) toward the identification of potential rabies virus inhibitors. Journal of Molecular Modeling 27:6.
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Teshome Gonfa, Ashebir Fisseha & Arumugam Thangamani. (2020) Isolation, characterization and drug-likeness analysis of bioactive compounds from stem bark of Warburgia ugandensis Sprague. Chemical Data Collections 29, pages 100535.
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Andrey A. Toropov, Alla P. Toropova, Edoardo Carnesecchi, Emilio Benfenati & Jean Lou Dorne. (2020) The index of ideality of correlation and the variety of molecular rings as a base to improve model of HIV-1 protease inhibitors activity. Structural Chemistry 31:4, pages 1441-1448.
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Sara Hammad, Souhila Bouaziz-Terrachet, Rosa Meghnem & Dalila Meziane. (2020) Pharmacophore development, drug-likeness analysis, molecular docking, and molecular dynamics simulations for identification of new CK2 inhibitors. Journal of Molecular Modeling 26:6.
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Ting Xin & Chengzhi Lu. (2020) Irisin activates Opa1-induced mitophagy to protect cardiomyocytes against apoptosis following myocardial infarction. Aging 12:5, pages 4474-4488.
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Nassima Khaldi-Khellafi, Djamila Oukacha-Hikem, Souhila Terrachet Bouaziz, Amar Abdoun, Malika Makhloufi-Chebli, Françoise Dumas, Artur M.S. Silva & Maamar Hamdi. (2020) Green synthesis, characterization, structure, biological activity, theoretical calculations and drug-likeness analysis of coumarins. Chemical Data Collections 25, pages 100341.
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Safoura Hariri, Farhad Shirini, Jahan B. Ghasemi & Behnam Rasti. (2019) Design of pyrimidine-based scaffolds as potential anticancer agents for human DHFR: three-dimensional quantitative structure–activity relationship by docking derived grid-independent descriptors. Journal of the Iranian Chemical Society 16:11, pages 2365-2378.
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Ehsan Faghih-Mirzaei, Salehe Sabouri, Leila Zeidabadinejad, Salman AbdolahRamazani, Mehdi Abaszadeh, Arash Khodadadi, Mohadeseh Shamsadinipour, Mandana Jafari & Somayeh Pirhadi. (2019) Metronidazole aryloxy, carboxy and azole derivatives: Synthesis, anti-tumor activity, QSAR, molecular docking and dynamics studies. Bioorganic & Medicinal Chemistry 27:2, pages 305-314.
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