Overcoming translational barriers in RNA–protein docking: enhancing computational accuracy for targeted drug discovery

Habiba Akram, Muneeb Ur Rahman, Sharjeel Mazhar, Farheen Qamer and Ayesha Yousaf

Future Medicinal Chemistry, 2025, 17, 1623
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A first-principles study evaluating the anticancer and anti-HIV potency of selected plant alkaloids for future drug design

Muhammad Ayyaz, Danish Ali, Arooj Fatima, Muhammad Adnan and Muhammad Sarfraz

Chemical Physics, 2026, 605, 113113
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Identification of Binding Sites in the Nucleotide-Binding Domain of P-Glycoprotein for a Potent and Nontoxic Modulator, the Amine-Containing Monomeric Flavonoid FM04

Zhen Liu, Iris L. K. Wong, Jingcheng Sang, Fufeng Liu, Clare S. W. Yan, Jason W. Y. Kan, Tak Hang Chan and Larry M. C. Chow

J. Med. Chem., 2023, 66, 6160
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Chemosensitizing Glycolipids from Ipomoea murucoides: Affinity-Directed Fractionation Using G6Pase, In Vitro Evaluation in MDR Cells, and In Silico Analysis in P-gp

Daniel Rosas–Ramírez, Mabel Fragoso–Serrano, Sonia Escandón–Rivera, Saúl Gómez–Manzo and Roberto Arreguín–Espinosa

Rev. Bras. Farmacogn., 2025, 35, 1198
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Exploring Protein–Protein Docking Tools: Comprehensive Insights into Traditional and Deep-Learning Approaches

Mina Barhoon and Hamid Mahdiuni

J. Chem. Inf. Model., 2025, 65, 6446
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Mechanistic Insights into PRRSV Inhibition through CD163–SRCR5 Blockade by PRRSV/CD163-IN-1

Prawit Thitayanuwat, Kowit Hengphasatporn, Surang Chankhamhaengdecha and Yasuteru Shigeta

J. Phys. Chem. Lett., 2025, 16, 6286
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Ensemble Docking of FDA‐Approved and Peruvian Phytochemicals Against Monkeypox Virus Telomere‐Binding Protein

Edinson Gervacio‐Villarreal, Georcki Ropón‐Palacios, Claudina Sancho, Jhon Pérez‐Silva, Kewin Otazu, Gustavo E. Olivos‐Ramirez, Karolyn Vega‐Chozo, Yaritza L. Ramirez‐Díaz, Manuel E. Chenet‐Zuta, Ivonne Navarro del Aguila, Mario De la Cruz Flores, Cinthia Aguiar and Ihosvany Camps

ChemistrySelect, 2026, 11
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Dissecting Large-Scale Structural Transitions in Membrane Transporters Using Advanced Simulation Technologies

Shashank Pant, Sepehr Dehghani-Ghahnaviyeh, Noah Trebesch, Ali Rasouli, Tianle Chen, Karan Kapoor, Po-Chao Wen and Emad Tajkhorshid

J. Phys. Chem. B, 2025, 129, 3703
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Exploring the microbial metabolomes for Wnt pathway modulators: a multi-scale computational pipeline targeting Tankyrase in colorectal cancer

Divya Sharma, Adeeba Samreen, Akshada Nair and Sivakumar Arumugam

In Silico Pharmacol., 2026, 14
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Advances in the discovery of new chemotypes through ultra-large library docking

Felix Potlitz, Andreas Link and Lukas Schulig

Expert Opinion on Drug Discovery, 2023, 18, 303
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Ensemble Docking for Intrinsically Disordered Proteins

Anjali Dhar, Thomas R. Sisk and Paul Robustelli

J. Chem. Inf. Model., 2025, 65, 6847
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Exploring Binding Pockets in the Conformational States of the SARS-CoV-2 Spike Trimers for the Screening of Allosteric Inhibitors Using Molecular Simulations and Ensemble-Based Ligand Docking

Grace Gupta and Gennady Verkhivker

IJMS, 2024, 25, 4955
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Study of potential inhibition of the estrogen receptor α by cannabinoids using an in silico approach: Agonist vs antagonist mechanism

Cristian Rocha-Roa, Eliceo Cortes, Sebastián A. Cuesta, José R. Mora, José L. Paz, Máryury Flores-Sumoza and Edgar A. Márquez

Computers in Biology and Medicine, 2023, 152, 106403
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Repurposing Anti-Dengue Compounds against Monkeypox Virus Targeting Core Cysteine Protease

Mohd Imran, Abida, Nawaf M. Alotaibi, Hamdy Khamees Thabet, Jamal Alhameedi Alruwaili, Lina Eltaib, Ahmed Alshehri, Ahad Amer Alsaiari, Mehnaz Kamal and Abdulmajeed Mohammed Abdullah Alshammari

Biomedicines, 2023, 11, 2025
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An MD View of Ligand Binding

Adrian Calderon, Eric Harbinson, Rüdiger Ettrich, Natalia Kulik and Jannette Carey

Molecules, 2025, 30, 4678
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Molecular Docking in Drug Discovery: Techniques, Applications, and Advancements

Cinthia Aguiar and Ihosvany Camps

CMC, 2025, 32, 5924
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In Vivo Reversal of P-Glycoprotein-Mediated Drug Resistance in a Breast Cancer Xenograft and in Leukemia Models Using a Novel, Potent, and Nontoxic Epicatechin EC31

Wenqin Sun, Iris L. K. Wong, Helen Ka-Wai Law, Xiaochun Su, Terry C. F. Chan, Gege Sun, Xinqing Yang, Xingkai Wang, Tak Hang Chan, Shengbiao Wan and Larry M. C. Chow

IJMS, 2023, 24, 4377
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Natural compounds and derivatives as modulators of multidrug resistance and their mechanisms of action: recent studies in vitro, in vivo and in silico

Jessica Nayelli Sánchez-Carranza, Shawa Verónica Montes-Helguera, Adriana Valladares-Méndez, Enrique Salas-Vidal and Leticia González-Maya

Discov Appl Sci, 2024, 6
DOI: 10.1007/s42452-024-06239-9

Toward the Prediction of Binding Events in Very Flexible, Allosteric, Multidomain Proteins

Andrea Basciu, Mohd Athar, Han Kurt, Christine Neville, Giuliano Malloci, Fabrizio C. Muredda, Andrea Bosin, Paolo Ruggerone, Alexandre M. J. J. Bonvin and Attilio V. Vargiu

J. Chem. Inf. Model., 2025, 65, 2052
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Impact of Structural Relaxation on Protein–Protein Docking in Large Macromolecular Complexes

Raissa Santos de Lima Rosa, Ana Carolina Silva Bulla, Rafael C. Bernardi and Manuela Leal da Silva

Applied Biosciences, 2025, 4, 48
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