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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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Fereshteh Shiri, Somaye Shahraki & Hossein Frozandeh-Moghadam. (2021) A mechanistic explanation of two novel Zn(II) dithiocarbamate complexes with β-lactoglobulin. Journal of Biomolecular Structure and Dynamics 39:14, pages 5117-5128.
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Zhe Jin, Chao Zhang, Miao Liu, Simeng Jiao, Jing Zhao, Xiaoping Liu, Huangquan Lin, David Chi-cheong Wan & Chun Hu. (2021) Synthesis, biological activity, molecular docking studies of a novel series of 3-Aryl-7H-thiazolo[3,2-b]-1,2,4-triazin-7-one derivatives as the acetylcholinesterase inhibitors. Journal of Biomolecular Structure and Dynamics 39:7, pages 2478-2489.
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Srishti Sharma, Namrata Singh, Eugenie Nepovimova, Jan Korabecny, Kamil Kuca, Manmohan L. Satnami & Kallol K. Ghosh. (2020) Interaction of synthesized nitrogen enriched graphene quantum dots with novel anti-Alzheimer’s drugs: spectroscopic insights. Journal of Biomolecular Structure and Dynamics 38:6, pages 1822-1837.
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Kandasamy Saravanan, Govindasamy Hunday & Poomani Kumaradhas. (2020) Binding and stability of indirubin-3-monoxime in the GSK3β enzyme: a molecular dynamics simulation and binding free energy study. Journal of Biomolecular Structure and Dynamics 38:4, pages 957-974.
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Belma Zengin Kurt, Serdar Durdagi, Gulsen Celebi, Ramin Ekhteiari Salmas & Fatih Sonmez. (2020) Synthesis, anticholinesterase activity and molecular modeling studies of novel carvacrol-substituted amide derivatives. Journal of Biomolecular Structure and Dynamics 38:3, pages 841-859.
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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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Suniba Shuaib, Rajneet Kaur Saini, Deepti Goyal & Bhupesh Goyal. (2020) Impact of K16A and K28A mutation on the structure and dynamics of amyloid-β42 peptide in Alzheimer’s disease: key insights from molecular dynamics simulations. Journal of Biomolecular Structure and Dynamics 38:3, pages 708-721.
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Abdulilah Ece. (2020) Towards more effective acetylcholinesterase inhibitors: a comprehensive modelling study based on human acetylcholinesterase protein–drug complex. Journal of Biomolecular Structure and Dynamics 38:2, pages 565-572.
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Yongfeng Wan, Shanshan Guan, Mengdan Qian, Houhou Huang, Fei Han, Song Wang & Hao Zhang. (2020) Structural basis of fullerene derivatives as novel potent inhibitors of protein acetylcholinesterase without catalytic active site interaction: insight into the inhibitory mechanism through molecular modeling studies. Journal of Biomolecular Structure and Dynamics 38:2, pages 410-425.
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Maaged Abdullah & Lalitha Guruprasad. (2019) Structural insights into the inhibitor binding and new inhibitor design to Polo-like kinase-1 Polo-box domain using computational studies. Journal of Biomolecular Structure and Dynamics 37:13, pages 3410-3421.
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Armin Ariaei & Fatemeh Ramezani. The promising impact of Bemcentinib and Repotrectinib on sleep impairment in Alzheimer’s disease. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-17.
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Mehran Ebrahimi Shah-abadi, Armin Ariaei, Fatemeh Moradi, Auob Rustamzadeh, Rastegar Rahmani Tanha, Nader Sadigh, Mohsen Marzban, Mahdi Heydari & Vahid Tavakolian Ferdousie. (2023) In Silico Interactions of Natural and Synthetic Compounds with Key Proteins Involved in Alzheimer’s Disease: Prospects for Designing New Therapeutics Compound. Neurotoxicity Research 41:5, pages 408-430.
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Imededdine KADI, Wafa Ali Eltayb, Ahmed Boufissiou, Farouk Benaceur, Abderrazek Bouchareb, Wissem Ben Soltan, Mohammadhadi Heidari Baladehi, Abdelhakim Kheniche & Mohnad Abdalla. (2023) Molecular interactions, binding stability, and synergistic inhibition on Acetylcholinesterase activity of Safranin O in combination with Quercetin and Gallic acid: In vitro and in silico study. Journal of Molecular Structure 1286, pages 135562.
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Parvez Ali Mahesar, Pervaiz Ali Channar, Syeda Abida Ejaz, Aamer Saeed, F. F. Alharbi, Tahira Shamim, Mubashir Aziz, Rabail Ujan, Ghulam Abbas Kandhro, Sajid Ali Channar, Qamar Abbas & Mumtaz Hussain. (2023) Potential role of hydrazinyl 1,2,4-triazoles derivatives as acetylcholinesterase inhibitors: synthesis, biological evaluation, kinetics mechanism and molecular docking and simulation studies. Chemical Papers 77:6, pages 3447-3459.
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Shristi Modanwal, Viswajit Mulpuru & Nidhi Mishra. 2023. COVID-19: Origin, Impact and Management (Part 2). COVID-19: Origin, Impact and Management (Part 2)
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Ashwini Prem Kumar, Subhankar Mandal, Prabitha P, Syed Faizan, B. R. Prashantha Kumar, S.P. Dhanabal & Antony Justin. (2022) Rational design, molecular docking, dynamic simulation, synthesis, PPAR-γ competitive binding and transcription analysis of novel glitazones. Journal of Molecular Structure 1265, pages 133354.
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Catarina Lourenço-Lopes, Maria Fraga-Corral, Anton Soria-Lopez, Bernabe Nuñes-Estevez, Marta Barral-Martinez, Aurora Silva, Ningyang Li, Chao Liu, Jesus Simal-Gandara & Miguel A. Prieto. (2022) Fucoxanthin’s Optimization from Undaria pinnatifida Using Conventional Heat Extraction, Bioactivity Assays and In Silico Studies. Antioxidants 11:7, pages 1296.
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Thi-Thuy-Nga Tran, Que-Huong Tran, Quoc-Thai Nguyen, Minh-Tri Le, Dieu-Thuong Thi Trinh & Khac-Minh Thai. (2022) Identification of potential interleukin-8 inhibitors acting on the interactive site between chemokine and CXCR2 receptor: A computational approach. PLOS ONE 17:2, pages e0264385.
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Muthu Vijai, Mursaleen Baba, Satish Ramalingam & Anand Thiyagaraj. (2021) DCLK1 and its interaction partners: An effective therapeutic target for colorectal cancer (Review). Oncology Letters 22:6.
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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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Patricia A. Vignaux, Eni Minerali, Thomas R. Lane, Daniel H. Foil, Peter B. Madrid, Ana C. Puhl & Sean Ekins. (2021) The Antiviral Drug Tilorone Is a Potent and Selective Inhibitor of Acetylcholinesterase. Chemical Research in Toxicology 34:5, pages 1296-1307.
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Chenyang He, Mostafa Heidari Majd, Fereshteh Shiri & Somaye Shahraki. (2021) Palladium and platinum complexes of folic acid as new drug delivery systems for treatment of breast cancer cells. Journal of Molecular Structure 1229, pages 129806.
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Azizeh Abdolmaleki, Fereshteh Shiri & Jahan B. Ghasemi. 2021. Molecular Docking for Computer-Aided Drug Design. Molecular Docking for Computer-Aided Drug Design
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Zhe Wang, Huiyong Sun, Chao Shen, Xueping Hu, Junbo Gao, Dan Li, Dongsheng Cao & Tingjun Hou. (2020) Combined strategies in structure-based virtual screening. Physical Chemistry Chemical Physics 22:6, pages 3149-3159.
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Korosh Mashayekh, Shahrzad Sharifi, Tahereh Damghani, Maryam Elyasi, Mohammad S. Avestan & Somayeh Pirhadi. (2020) Clustering and Sampling of the c-Met Conformational Space: A Computational Drug Discovery Study. Combinatorial Chemistry & High Throughput Screening 22:9, pages 635-648.
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