Virtual screening and structure–activity relationship study of novel BTK inhibitors in Traditional Chinese Medicine for the treatment of rheumatoid arthritis

Lili Sun, Zixiao Wang, Zhigang Yang, XiuJuan Liu and Haiyan Dong

Journal of Biomolecular Structure and Dynamics, 2023, 41, 15219
DOI: 10.1080/07391102.2023.2188418

3D-QSAR-Based Pharmacophore Modeling, Virtual Screening, and Molecular Dynamics Simulations for the Identification of Spleen Tyrosine Kinase Inhibitors

Vikas Kumar, Shraddha Parate, Danishuddin, Amir Zeb, Pooja Singh, Gihwan Lee, Tae Sung Jung, Keun Woo Lee and Min Woo Ha

Front. Cell. Infect. Microbiol., 2022, 12
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Cheminformatics-based identification of phosphorylated RET tyrosine kinase inhibitors for human cancer

Md. Enamul Kabir Talukder, Md. Aktaruzzaman, Noimul Hasan Siddiquee, Sabrina Islam, Tanveer A. Wani, Hamad M. Alkahtani, Seema Zargar, Md. Obayed Raihan, Md. Mashiar Rahman, Sushil Pokhrel and Foysal Ahammad

Front. Chem., 2024, 12
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Identification of Activated Cdc42-Associated Kinase Inhibitors as Potential Anticancer Agents Using Pharmacoinformatic Approaches

Vikas Kumar, Raj Kumar, Shraddha Parate, Danishuddin, Gihwan Lee, Moonhyuk Kwon, Seong-Hee Jeong, Hyeon-Su Ro, Keun Woo Lee and Seon-Won Kim

Biomolecules, 2023, 13, 217
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Designing Novel Compounds for the Treatment and Management of RET-Positive Non-Small Cell Lung Cancer—Fragment Based Drug Design Strategy

Priyanka Ramesh and Shanthi Veerappapillai

Molecules, 2022, 27, 1590
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A combination of structure-based virtual screening and experimental strategies to identify the potency of caffeic acid ester derivatives as SARS-CoV-2 3CLpro inhibitor from an in-house database

Piyatida Pojtanadithee, Kulpornsorn Isswanich, Koonchira Buaban, Supakarn Chamni, Patcharin Wilasluck, Peerapon Deetanya, Kittikhun Wangkanont, Thierry Langer, Peter Wolschann, Kamonpan Sanachai and Thanyada Rungrotmongkol

Biophysical Chemistry, 2024, 304, 107125
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Synthesis and Biological Evaluation of a Library of Sulfonamide Analogs of Memantine to Target Glioblastoma

John E. Philo, Jenna D. Caudle, Reema N. Moussa, Patrick M. Kampmeyer, Tasfia R. Hasin, David K. Seo, Robert J. Sheaff and Angus A. Lamar

ChemMedChem, 2023, 18
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Pharmacophore-Oriented Identification of Potential Leads as CCR5 Inhibitors to Block HIV Cellular Entry

Pooja Singh, Vikas Kumar, Gihwan Lee, Tae Sung Jung, Min Woo Ha, Jong Chan Hong and Keun Woo Lee

IJMS, 2022, 23, 16122
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Structure-based drug-development study against fibroblast growth factor receptor 2: molecular docking and Molecular dynamics simulation approaches

Anas Shamsi, Mohd Shahnawaz Khan, Dharmendra Kumar Yadav, Moyad Shahwan, Mohammad Furkan and Rizwan Hasan Khan

Sci Rep, 2024, 14
DOI: 10.1038/s41598-024-69850-1

Design and identification of novel drug candidates targeting RET: Accurate drug affinity estimation using funnel metadynamics

Karnati Ganesh Reddy and Atanu K. Metya

International Journal of Biological Macromolecules, 2025, 320, 145833
DOI: 10.1016/j.ijbiomac.2025.145833

Design of new drugs for medullary thyroid carcinoma

Yanqing Li, Ziyu Luo, Xinxing Wang, Songtao Zhang, Hu Hei and Jianwu Qin

Front. Oncol., 2022, 12
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Overcoming resistance in RET-altered cancers through rational inhibitor design and combination therapies

Ting Wang, Wenjie Jiang, Liyan Yang, Jinqi Li, Yiqi Sun and Jianyou Shi

Bioorganic Chemistry, 2025, 165, 108948
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