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Duy Toan Pham, Phuong T. M. Ha, Ngoc Bich Pham, Ngoc Yen Nguyen, Ngoc Thanh Vo, Dang Khoa Dang, Danh Si Ra, Anh Minh Pham-Phan, Manh Quan Nguyen and Bui Thi Phuong Thuy

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Recent studies on protein kinase signaling inhibitors based on thiazoles: review to date

Manal S. Ebaid, Hoda Atef Abdelsattar Ibrahim, Asmaa F. Kassem and Ahmed Sabt

RSC Adv., 2024, 14, 36989
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Inhibition profiling of Dihydrofolate Reductase (DHFR) by antibacterial agents: Toxic-informatics approach in congenital malformation

Adarsh Kumar Shukla and Prachi Kukshal

In Silico Research in Biomedicine, 2026, 2, 100248
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Searching for potential xanthine oxidase inhibitors from Vietnamese herb plants via computational studies

Anh Hung Nguyen, Anh Tuan Do, Nguyen Ngoc Linh, Minh Quan Pham, Son Tung Ngo and Thi-Kim-Dung Le

Computational Biology and Chemistry, 2026, 120, 108763
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Discovering potent GSK3β inhibitors in Rosmarinus officinalis L. for Alzheimer’s disease using homology modeling, molecular docking, MD simulation

Amisha Bisht, Anita Nayal, Disha Tewari, Sanjay Kumar and Subhash Chandra

Netw Model Anal Health Inform Bioinforma, 2025, 14
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Exploring novel and potent glycogen synthase kinase-3β inhibitors through systematic drug designing approach

Shabir Ahmad Ganai, Suma Mohan and Shahid Ahmad Padder

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Computational identification of phytochemicals as glycogen synthase kinase 3 beta (GSK3β) inhibitors for therapeutic applications in chronic diseases

Mahir Azmal, Jibon Kumar Paul, Omar Faruk Talukder, ANM Shah Newaz Been Haque and Ajit Ghosh

Sci Rep, 2025, 15
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Pharmacophore-based approach for identifying compounds with myricetin-like pharmacophoric features as potential GSK3β inhibitors in Alzheimer’s disease

Dhritiman Roy, Bibhuti Bhusan Kakoti and Emdormi Rymbai

Discov. Chem., 2026, 3
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Ceftriaxone ameliorates tau phosphorylation and mislocalization in APP/PS1 AD mice by inhibiting endoplasmic reticulum stress

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Neuropharmacology, 2025, 279, 110600
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Machine Learning Prediction and Simulation of Drugs Targeting GSK-3β in Breast Cancer

Gayatri Munieswaran, Nandha Kumar Subramani and Subhashree Venugopal

CDTH, 2025, 20, 196
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Harnessing the Therapeutic Potential of Pomegranate Peel-Derived Bioactive Compounds in Pancreatic Cancer: A Computational Approach

Rita Majhi, Sagar Kurmi, Hilal Tayara and Kil To Chong

Pharmaceuticals, 2025, 18, 896
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Searching potential GSK-3β inhibitors from marine sources using atomistic simulations

Tran Thi Hoai Van, Minh Quan Pham, Truong Thi Thu Huong, Bui Nguyen Thanh Long, Pham Quoc Long, Le Thi Thuy Huong, George Binh Lenon, Nguyen Thi Thanh Uyen and Son Tung Ngo

Mol Divers, 2026, 30, 483
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Therapeutic Potential of Morin in Alzheimer's Disease: An Integrated Network Pharmacology, Molecular Docking, ADMET, and Molecular Dynamics Study

Bandral Sunil Kumar, Basavana Gowda Hosur Dinesh, Srinivas Ganjipete, Mohankumar Ramar, Sankaranarayanan Murugesan, Damodar Nayak Ammunje, Selvaraj Kunjiappan and Parasuraman Pavadai

ChemistrySelect, 2026, 11
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Ultrasonication-assisted, novel green method for the synthesis of 2,4-disubstituted oxazoles and thiazoles catalysed by TfOH in [TMG][OTf] ionic liquid media: Molecular docking, DFT and biological studies

Imamhusen Jamadar, Sunita Kurahatti, Manohar R. Rathod, Rajesh G. Kalkhambkar, Suraj M. Sutar, Ravikumar Kapavarapu, Mohammad Arshad, Hadeer I. Mohamed, Moamen S. Refat and Amnah Mohammed Alsuhaibani

Journal of Molecular Structure, 2025, 1348, 143469
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e-QSAR (Explainable AI-QSAR), molecular docking, and ADMET analysis of structurally diverse GSK3-beta modulators to identify concealed modulatory features vindicated by X-ray

Vijay H. Masand, Sami Al-Hussain, Gaurav S. Masand, Abdul Samad, Rakhi Gawali, Shravan Jadhav and Magdi E.A. Zaki

Computational Biology and Chemistry, 2025, 115, 108324
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Capture-SELEX-based screening and mechanism analysis for the dual-colorimetric aptasening of microcystin in water

Zhongmei Peng, Xuning Kang, Zhenlin Fan, Jingping Zhang, Yuzhu Song, Jinyang Zhang and Qinqin Han

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Estimating the EGFR Ligand‐Binding Affinity and Pose via Molecular Docking Simulations

Hoang Anh Nguyen, Van V. Vu, Duong Tuan Quang and Son Tung Ngo

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Benzotriazole UV stabilizers disrupt epidermal growth factor receptor signaling in human cells

Natalie C. Sondermann, Afaque A. Momin, Stefan T. Arold and Thomas Haarmann-Stemmann

Environment International, 2024, 190, 108886
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Antiviral effect of fucoxanthin obtained from Sargassum siliquastrum (Fucales, Phaeophyceae) against severe acute respiratory syndrome coronavirus 2

Nalae Kang, Seong-Yeong Heo, Eun-A Kim, Seon-Heui Cha, Bomi Ryu and Soo-Jin Heo

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Computational Perspectives on Amoxicillin and Staphylococcus Aureus in Mirror Life

Lorenzo Pedroni, Chiara Dall'Asta, Gianni Galaverna and Luca Dellafiora

Global Challenges, 2025, 9
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Exploring innovative strategies for identifying anti-breast cancer compounds by integrating 2D/3D-QSAR, molecular docking analyses, ADMET predictions, molecular dynamics simulations, and MM-PBSA approaches

Said El Rhabori, Marwa Alaqarbeh, Yassine El Allouche, Lhoucine Naanaai, Abdellah El Aissouq, Mohammed Bouachrine, Samir Chtita and Fouad Khalil

Journal of Molecular Structure, 2025, 1320, 139500
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Synthesis and Structure–Activity Relationship (SAR) Studies on New 4-Aminoquinoline-Hydrazones and Isatin Hybrids as Promising Antibacterial Agents

Ayesha Ubaid, Mohd. Shakir, Asghar Ali, Sobia Khan, Jihad Alrehaili, Razique Anwer and Mohammad Abid

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Recent developments in pharmacophore-based modeling of Ca 2+/ Calmodulin-dependent protein kinase II delta (CaMkIIδ) inhibitors for heart failure therapy

Safa Dauod and Mutasem O. Taha

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Network pharmacology exploring the mechanistic role of indirubin phytoconstituent from Indigo naturalis targeting GSK-3 β in Alzheimer’s disease

Hitesh Kumar, Ashok Kumar Datusalia, Anoop Kumar and Gopal L. Khatik

Journal of Biomolecular Structure and Dynamics, 2025, 43, 10959
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Exploring the anti-proliferative and cytotoxic impact of doxycycline on C6 glioma cells

Firuze Unlu Bektas, Mine Kuçak, Ekin Bektas, Tolga Öntürk and Muhammed Hamza Müslümanoğlu

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Antibacterial activity and antibacterial mechanism of flavaspidic acid BB against Staphylococcus haemelyticus

Jiaxin Liu, Ruijie Liu, Rongrong Deng, Shiqian Zheng and Zhibin Shen

BMC Microbiol, 2023, 23
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Pharmaceutical quality by design-based development of folic acid functionalized dual-drug transfersomal gel for the treatment of diabetic neuropathic pain

Danish Mazhar, Naveed Ul Haq, Ahmad Zeb, Iqra Afzal, Muhammad Ibrar Khan, Salman Khan and Hussain Ali

Journal of Drug Delivery Science and Technology, 2026, 122, 108348
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Exploring Hibiscus sabdariffa Linn. Phytochemicals as Potential GLUT1 Regulators: In Silico and HT29 Cell Line Approaches to Understand Stunting Mechanisms

Suhartika Suhartika, Neng Tine Kartinah, Dewi Sukmawati, Erni Hernawati Purwaningsih and Fadilah Fadilah

J Exp Bio & Ag Sci, 2025, 13, 846
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Methyl jasmonate mitigates cisplatin-induced nephrotoxicity via modulation of Caspase-3/COX-2/ NF-κB signalling pathway: In silico, In vitro, and In vivo investigations

Ujwal N. Katolkar and Sanjay J. Surana

Pathology - Research and Practice, 2025, 273, 156153
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kinCSM-RTK: Machine Learning-Based Screening of Receptor Tyrosine Kinase Inhibitors in Drug Discovery

Adam Serghini, Yunzhuo Zhou, Yoochan Myung, Alex G. C. de Sá, Stephanie Portelli and David B. Ascher

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Structure-based rational design of covalent probes

Matthew Holcomb, Manuel Llanos, Althea Hansel-Harris and Stefano Forli

Commun Chem, 2025, 8
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β-Caryophyllene (CB2 agonist) mitigates rotenone-induced neurotoxicity and apoptosis in SH-SY5Y neuroblastoma cells via modulation of GSK-3β/NRF2/HO-1 axis

Sumit S. Rathod and Yogeeta O. Agrawal

Naunyn-Schmiedeberg's Arch Pharmacol, 2025, 398, 15943
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Rational Design of Dual Inhibitors for Alzheimer's Disease: Insights from Computational Screening of BACE1 and GSK-3β

Magham Sai Varshini, Ramakkamma Aishwarya Reddy, Praveen Thaggikuppe Krishnamurthy and Divakar Selvaraj

CAD, 2024, 20, 998
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Construing recombinant ZFP160 from Aspergillus terreus as pterin deaminase enzyme

Sajitha Bijukumar, Thandeeswaran Murugesan, Anand Raj Dhanapal, Shoufia Jabeen Mubarak, Hemamalini Vedagiri and Angayarkanni Jayaraman

Biotech and App Biochem, 2023, 70, 2150
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In silico exploration of natural xanthone derivatives as potential inhibitors of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) replication and cellular entry

Vincent A. Obakachi, Vaderament-A. Nchiozem-Ngnitedem, Krishna K. Govender and Penny P. Govender

J Comput Aided Mol Des, 2025, 39
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