AutoDock4Zn: An Improved AutoDock Force Field for Small-Molecule Docking to Zinc Metalloproteins

Cited by (309)

Items 201–300 of 309

1. Predicting the binding affinities of compound–protein interactions by random forest using network topology features
   Zhanchao Li, Yang Wang, Yun Xia Xie, Li Zhang, Zong Dai, Xiaoyong Zou · 2018 · Analytical Methods
2. Minimalistic Peptide Nanocarriers for Multiple Cancer Drugs
   Anastasia Vlachou, Om Shanker Tiwari, Sonika Chibh · 2025 · ACS Applied Bio Materials
3. Comprehensive Structure-Activity Relationship Analysis of Benzamide Derivatives as Histone Deacetylase 1 (HDAC1) Inhibitors
   Jorge Soto‐Delgado, Yeray A. Rodríguez‐Núñez, Cristian Guerra, Luis Prent-Peñaloza, Mitchell Bacho · 2025 · International Journal of Molecular Sciences
4. Hybrid quantum/classical docking of covalent and non-covalent ligands with Attracting Cavities
   Mathilde Goullieux, Vincent Zoete, Ute F. Röhrig · 2025 · Scientific Reports
5. Sustainable ZnO NPs for a Greener Future: An Integrative Review of Emerging Frontiers in Environmental, Biomedical, and Nanoinformatics Applications
   K. P. Greeshma, R. Thamiz Selvi, R. Aiswarya · 2025 · Biomedical Materials & Devices
6. Antibiofilm agents with therapeutic potential against enteroaggregative Escherichia coli
   David A. Kwasi, Chinedum Peace Babalola, Olujide Oludayo Olubiyi · 2022 · PLoS neglected tropical diseases
7. Discovery of Trypanosoma cruzi Carbonic Anhydrase Inhibitors by a Combination of Ligand- and Structure-Based Virtual Screening
   Denis N. Prada Gori, Emilia M. Barrionuevo, Lucas N. Alberca et al. · 2025 · Journal of Chemical Information and Modeling
8. Design and synthesis of non-hydroxamate lipophilic inhibitors of 1-deoxy- d -xylulose 5-phosphate reductoisomerase (DXR): in silico , in vitro and antibacterial studies
   Sharyu Kesharwani, Eeba Eeba, Mukesh Tandi · 2024 · RSC Advances
9. Comparative study of stability and activity of wild-type and mutant human carbonic anhydrase II enzymes using molecular dynamics and docking simulations
   Maryam Mapar, Majid Taghdir, Bijan Ranjbar · 2024 · Biochemical and Biophysical Research Communications
10. Unexpected effect of cyclodepsipeptides bearing a sulfonylhydrazide moiety towards histone deacetylase activity
    Mathieu Létévé, Céline Gonzalez, Gautier Moroy, Agathe Martinez, Jérôme Jeanblanc, Rémi Legastelois, Mickaël Naassïla, János Sápi, Erika Bourguet · 2018 · Bioorganic Chemistry
11. Mutations in passive residues modulate 3D-structure of NDM (New Delhi metallo-β-lactamase) protein that endue in drug resistance: a MD simulation approach
    Rakesh Kumar · 2021 · Journal of Biomolecular Structure and Dynamics
12. In silico design of HDAC6 inhibitors with neuroprotective effects
    Yudibeth Sixto‐López, José Antonio Gómez-Vidal, Nuria de Pedro, Martiniano Bello, Martha Cecilia Rosales‐Hernández, José Correa‐Basurto · 2021 · Journal of Biomolecular Structure and Dynamics
13. Synthesis and Biological Evaluation of a Depsipeptidic Histone Deacetylase Inhibitor via a Generalizable Approach Using an Optimized Latent Thioester Solid-Phase Linker
    Xiaoyu Zang, Leila Peraro, Ryan T. Davison, Travis R. Blum, Deepak Vallabhaneni, Caitlyn E. Fennell, Stephanie L. Cramer, Heli Shah, Deirdre M. Wholly, Elissa A. Fink et al. · 2020 · The Journal of Organic Chemistry
14. Efficient synthesis and antitumor activity of novel oxazaphosphinane derivatives: X-ray crystallography, DFT study and molecular docking
    Rania Bahadi, Malika Berredjem, Billel Belhani, Seif‐Eddine Djouad, Sofiane Bouacida, Tan‐Sothéa Ouk, Yacine Laichi, Khaldoun Bacharı, Rayenne Redjemia · 2022 · Journal of Biomolecular Structure and Dynamics
15. Points de Darmon et variétés de Shimura
    Jérôme Gärtner · 2011 · HAL
16. In silico characterization of Ciwujianoside E: Structural features, solvation dynamics, and eco-toxicological assessment
    A. Marta Navarro-Cuñado, Maria José Tapia, Sergio de-la-Huerta-Sainz · 2025 · Computational and Structural Biotechnology Journal
17. Towards the discovery of potent epigenetic modulators: Design, synthesis, biological evaluation, and SAR investigation of novel indole-based derivatives targeting HDAC1 and HDAC6
    Sarah Shawky, Tarek Erfan Ahmed, Hesham Haffez, Aya Sobhy, Sameh H. A. Soror, Maiy Y. Jaballah, Nermin Samir, Maged Henary, Deena S. Lasheen · 2026 · Bioorganic Chemistry
18. Molecular docking, MM/GBSA, FEP/MD, and DFT/MM MD studies on predicting binding affinity of carbonic anhydrase II inhibitors
    Ryoma Shimizu, Yu Takano, Tôru Saitô · 2026 · Physical Chemistry Chemical Physics
19. CB-Dock3: an enhanced web server for protein–ligand blind docking
    Yang Liu, Ding Ji, Jianhong Gan · 2026 · Nucleic Acids Research
20. Structural Insights into the Catalytic Activity of Cyclobacterium marinum N-Acetylglucosamine Deacetylase
    Shenglin Hu, Li Xu, Changlin Xie, Jiong Hong · 2023 · Journal of Agricultural and Food Chemistry
21. Benzenesulfonamides functionalized with triazolyl‐linked pyrazoles possess dual cathepsin B and carbonic anhydrase inhibitory action
    Kiran Siwach, Priyanka Arya, Lalit Vats · 2024 · Archiv der Pharmazie
22. Novel methyldithiocarbazate derivatives as NDM-1 inhibitors to combat multidrug-resistant bacterial infection with β-lactams
    Nan Wang, Hui Yu, Zihao Zhu, Heng Wang, Yunfei Wei, Qi Wang, Yonglin Zhou, Tianqi Fang, Yan Zhang, Minhe Cui et al. · 2024 · Bioorganic Chemistry
23. DESIGN AND COMPUTATIONAL ANALYSIS OF NEW ISATIN-IMINE HYBRIDS AS SELECTIVE HDAC6 INHIBITORS
    KARRAR MOHAMMED HASAN AL-GBURI, Noor Hatef Naser, Malina Jasamai · 2025 · International Journal of Applied Pharmaceutics
24. Homology modelling of Trypanosoma brucei major surface proteases and molecular docking of variant surface glycoproteins and inhibitor ligands for drug design
    Lucky Marufu, Theresa H.T. Coetzer · 2021 · Journal of Molecular Graphics and Modelling
25. Tankyrase Inhibitor for Cardiac Tissue Regeneration: an In-silico Approach.
    Faezeh Sadat Hosseini, Arash Amanlou, Massoud Amanlou · 2021 · PubMed Central
26. Synthesis of New 2‐(Pyridin‐4‐yl)‐1H‐imidazo[4,5‐ b ]pyridine Derivatives: In vitro Antibacterial and In silico Screening
    Praveen Dupati, Annapoorna R. Sapuri‐Butti, Anjaneyulu Musini · 2023 · ChemistrySelect
27. The Importance of Structural Water in HDAC8 for Correct Binding Pose Applied for Drug Design of Anticancer Molecules
    Gerardo Morales-Herrejón, Humberto Lubriel Mendoza-Figueroa, Marlet Martínez‐Archundia, José Correa‐Basurto · 2024 · Anti-Cancer Agents in Medicinal Chemistry
28. Structural analysis of the inhibitory effects of polyphenols, (+)‐hopeaphenol and (−)‐isohopeaphenol, on human SIRT1
    Arthorn Loisruangsin, Kiyomi Hikita, Norikazu Seto, Masatake Niwa, Yoshiaki Takaya, Norio Kaneda · 2018 · BioFactors
29. Structure-Based Design and Synthesis of a New Phenylboronic-Modified Affinity Medium for Metalloprotease Purification
    Shangyong Li, Linna Wang, Ximing Xu, Sheng‐Xiang Lin, Yuejun Wang, Jianhua Hao, Mi Sun · 2016 · Marine Drugs
30. Computationally Guided Design, Synthesis, and Evaluation of Novel Non-Hydroxamic Histone Deacetylase Inhibitors, Based on N-Trifluoroacetamide as a Zinc-Binding Group, Against Breast Cancer
    Gerardo Morales-Herrejón, Juan Benjamín García-Vázquez, Cynthia Fernández–Pomares, Norbert Bakalara, José Correa‐Basurto, Humberto Lubriel Mendoza-Figueroa · 2025 · Pharmaceuticals
31. The Mechanism of Andrographis paniculata in the Treatment of Influenza Explored via Network Pharmacology and Molecular Docking
    Lan-ling Tian, Man-lin Zhang, Cong Wang · 2025 · BioMed Research International
32. Trimetazidine Attenuates Ulcerative Colitis-Linked Extrapyramidal Dysfunction by Mediated Dectin-1/LRRK2/α-Synuclein Autophagy Axis
    Shaimaa H Mahmoud, Sameeah Mejbel Hamad, Anwar Nather Seiwan, Dalia Alaa El-Din Aly El-Waseef, Omnyah Ali El-Kharashi, Asmaa M. Elshaer, Emad Rashad Sindi, Tahani Mohamed Ibrahim Al-Hazani, Samar F. Ezzat, Ahmed Essmat et al. · 2025 · Microscopy and Microanalysis
33. Structure-Based Design and Free Energy Perturbation-Guided Synthesis of Novel VEGFR2 and HDAC Dual Inhibitors with Potent Antitumor Efficacy
    Yaxin Li, Sisi Liu, Sha Hu, Ranran Zhang, Xiaoli Wang, Jiamin Xu, Keke Yao, Chenxuan Lu, Guofeng Li, Zhigang Wu et al. · 2026 · Journal of Medicinal Chemistry
34. In silico studies on nicotinamide analogs as competitive inhibitors of nicotinamidase in methicillin-resistant Staphylococcus aureus
    Jaikee Kumar Singh, Jai Prakash Singh, Ishita Jha · 2024 · Molecular Diversity
35. Identification of Key Active‐Site Positions Controlling the Chemoselectivity of Aspergillus Brasiliensis Unspecific Peroxygenase
    Fabian Schmitz, Maike Hoffrogge, Katja Koschorreck · 2025 · ChemBioChem
36. Role of Active Site Residues and Weak Noncovalent Interactions in Substrate Positioning in N , N -Dimethylformamidase
    Clorice R. Reinhardt, David W. Kastner, Heather J. Kulik · 2025 · Biochemistry
37. Ultrasonic-assisted synthesis of novel α-Aminophosphonates via Kabachnik-fields reaction: In Silico insights, molecular docking, DFT, MDS, and antimicrobial evaluation
    Rania Bahadi, Malika Berredjem, Ali Dekir et al. · 2025 · In Silico Research in Biomedicine
38. Improved QM/MM Linear-Interaction Energy Model for Substrate Recognition in Zinc-Containing Metalloenzymes
    Williams E. Miranda, Van A. Ngo, Pedro Alberto Valiente · 2016 · The Journal of Physical Chemistry B
39. Computational Prospecting for the Pharmacological Mechanism of Activity: HIV-1 Inhibition by Ixoratannin A-2
    Olujide Oludayo Olubiyi, Thomas Oyebode Idowu, Abiodun Oguntuga Ogundaini · 2019 · Current Computer - Aided Drug Design
40. Molecular Dynamics Studies of Matrix Metalloproteases
    Natalia Díaz, Dimas Suárez · 2017 · Methods in molecular biology
41. Structural and kinetic characterization of Porphyromonas gingivalis glutaminyl cyclase
    Sebastiaan Lamers, Qiaoli Feng, Yi-Li Cheng · 2021 · Biological Chemistry
42. Computational Structural Biology for Drug Discovery
    Andrey V. Ilatovskiy, Ruben A Abagyan · 2020
43. Dihydropyrazole-Carbohydazide Derivatives with Dual Activity as Antioxidant and Anti-Proliferative Drugs on Breast Cancer Targeting the Hdac6
    Irving Balbuena-Rebolledo, Astrid M. Rivera-Antonio, Yudibeth Sixto‐López, José Correa‐Basurto, Martha Cecilia Rosales‐Hernández, Jessica Elena Mendieta‐Wejebe, Francisco J. Martı́nez-Martı́nez, Ivonne María Olivares-Corichi, José Ruben Garcia Sanchez, Juan Alberto Guevara‐Salazar et al. · 2022 · SSRN Electronic Journal
44. Computational approaches for the identification of novel metal-binding pharmacophores: advances and challenges
    Guo‐Li Xiong, Zhiyan Xiao · 2025 · Drug Discovery Today
45. Unbinding pathways and energetics of papaya-derived flavonoids as dengue MTase inhibitors via SMD-US and MMGBSA methods
    K. L. Joseph Libin, Kallikkakam S. Sindhu, J.M. Kavitha · 2025 · Journal of Biomolecular Structure and Dynamics
46. A zinc (II) gentamicin metalloantibiotic with outstanding antimicrobial activity and reduced susceptibility to bacterial resistance mechanisms: Experimental and theoretical explorations
    Ivana R. Scolari, Mario A. Quevedo, Paulina Laura Páez · 2025 · Journal of Inorganic Biochemistry
47. New Dimethylpyridine-3-Carboxamide Derivatives as MMP-13 Inhibitors with Anticancer Activity
    Remigiusz Płaczek, Tomasz Janek, Małgorzata Strzelecka · 2025 · Molecules
48. Natural triterpenic phenolic esters target PfA-M17 in Plasmodium falciparum
    Lúcia Mamede, Gabriel W. Rangel, Marjorie Schmitt et al. · 2026 · Malaria Journal
49. A thiazole-based hydroxamic acid derivative induces mitochondrial apoptosis and S-phase arrest in MCF-7 cells via DNA minor groove binding
    Tanima Das, Diya Ghosh, Suvankar Karmakar, Sunandita Bhar, Kanisha Kar, Palash Pandit, Garima Chauhan, Samiran Mondal, Arpita Chandra · 2026 · Bioorganic Chemistry
50. Influence of metal complex formation on the biological activity of metronidazole: spectroscopic, DFT calculation, in vitro and in silico biological activity
    H. Slaouti, Fayrouz Djellouli, Bouchra Chaib · 2026 · Pure and Applied Chemistry
51. Triazinyl-benzenesulfonamide derivatives as hCA IX inhibitors: Design, synthesis, and activity determination using an optimized stop-flow methodology
    Vojtěch Vařečka, Karolina Seligova, Alena Hofrová · 2026 · Bioorganic Chemistry
52. Naturally occurring C-C and C-O-C-linked biflavonoids as potential inhibitors of the SARS-CoV-2 main protease (Mpro)
    Suvankar Karmakar, Sk Aftabul Alam, Samiran Mondal · 2026 · Virology
53. How and Why Does Knowledge‐Based Biased Docking Improve Molecular Docking Performance?
    Juan Manuel Prieto, Jorge Octavio Lannot, Camila Mara Clemente, Carlos Pablo Modenutti, Adrian Gustavo Turjanski, Marcelo Adrian Marti · 2026 · ChemMedChem
54. Multiscale Simulations Reveal Distal Allosteric Reprogramming of Pocket Dynamics and Dual Hydrolytic Pathways in Engineered Methyl Parathion Hydrolase
    Xiaoyuan Liu, Yuzhuang Fu, Jun Yu · 2026 · The Journal of Physical Chemistry B
55. FADS-Based Universal Ultra-High-Throughput Evolution of Transaminases Using a Dual-Functional Probe
    Wangtao Jiang, Ping Gui, 常佩瑶 · 2026 · ACS Catalysis
56. Docking belinostat into HDAC 8 using autodock tool
    H.N. Thao, Taxonomiqde De, B.T.B. Hue, N.T. Tuan, Lennart T. Bach, N.C. Quoc, Si, N.T., N.H. Toan, H.T.K. Quy · 2020 · Can Tho University Journal of Science
57. Enhancement by pyrazolones of colistin efficacy against mcr-1-expressing E. coli: an in silico and in vitro investigation
    Chonnikan Hanpaibool, Puey Ounjai, Sirilata Yotphan · 2023 · Journal of Computer-Aided Molecular Design
58. Glucoimines incorporating classical and non-classical carbonic anhydrase pharmacophores: Design, synthesis, conformational analysis, biological evaluation, and docking simulations
    Ivana R. Vásquez, Leonardo E. Riafrecha, Leandro Martínez Heredia · 2024 · Journal of Molecular Structure
59. Using graph-based structural signatures and machine learning algorithms for molecular docking assessment of histone deacetylases and small ligands
    Alessandra Gomes Cioletti, Rafael Pereira Lemos, Lucas Moraes dos Santos · 2024
60. Computational Analysis of Novel NDM-1 Inhibitors: Absorption, Distribution, Metabolism, Excretion, and Toxicity Evaluation, Molecular Docking, and Molecular Dynamics of Cyclic Borate Derivatives and Chromones
    Eduvan Valencia, Cristian Buendía‐Atencio, Vaneza Paola Lorett Velásquez, Aldo Yair Tenorio-Barajas · 2025 · ACS Omega
61. De-Novo Design of Hits Against New Delhi Metallo-β-Lactamase Enzyme
    Arindam Maity, Sarmi Sardar, Shilpa Chatterjee · 2021 · International Journal of Quantitative Structure-Property Relationships
62. Modulation of Primary Amine Oxidase by Phytochemicals
    Padraig Shanahan · 2019 · Arrow - TU Dublin (Technological University Dublin)
63. Metalorian: De Novo Generation of Heavy Metal-Binding Peptides with Classifier-Guided Diffusion Sampling
    Y. Zhang, Divya Srijay, Zachary Quinn · 2025 · bioRxiv (Cold Spring Harbor Laboratory)
64. PlantP450Dock: an Automated Molecular Docking Pipeline of Plant Cytochrome P450s
    Liang Feng, Chang-Bin Niu, Xindong Qing · 2026 · bioRxiv (Cold Spring Harbor Laboratory)
65. In Silico Modeling of Inhibitor Binding to Carbonic Anhydrases
    Visvaldas Kairys, Kliment Olechnovič, Vytautas Raškevičius · 2019 · Springer eBooks
66. Exosite inhibition of A Disintegrin And Metalloproteinase with Thrombospondin motif (ADAMTS)-5 by a glycoconjugated arylsulfonamide
    Salvatore Santamaria, Doretta Cuffaro, Elisa Nuti · 2020 · bioRxiv (Cold Spring Harbor Laboratory)
67. Molecular docking study of coumarin-hydroxybenzohydrazide hybrid as an inhibitor of carbonic anhydrases IX and XII
    Marko R. Antonijević, Dušica M. Simijonović, Dejan Milenković · 2021 · IEEE International Conference on Bioinformatics and Bioengineering (BIBE)
68. Peer Review #2 of "Potency of bisresorcinol from Heliciopsis terminalis on skin aging: in vitro bioactivities and molecular interactions (v0.1)"
    2021 · PeerJ
69. Peer Review #1 of "Potency of bisresorcinol from Heliciopsis terminalis on skin aging: in vitro bioactivities and molecular interactions (v0.1)"
    2021 · PeerJ
70. Peer Review #2 of "Potency of bisresorcinol from Heliciopsis terminalis on skin aging: in vitro bioactivities and molecular interactions (v0.2)"
    2021 · PeerJ
71. Purification, Characterization, cDNA Cloning, and Bioinformatic Analysis of Zinc-Binding Protein from Magallana hongkongensis
    Citing Chen, Wan Li, Jialong Gao · 2024 · Molecules
72. Comparative Study of Stability and Activity of Wild-Type and Mutant Human Carbonic Anhydrase II Enzymes Using Molecular Dynamics and Docking Simulations
    Maryam Mapar, Majid Taghdir, Bijan Ranjbar · 2024 · Research Square
73. Exploring the Structural Diversity of Novel 3-Substituted Coumarins as Potent Inhibitors of Tumor-Associated Carbonic Anhydrases: Expanding the Pharmacological Space for Anticancer Drug Discovery
    Islam K. Matar, Sami A. Al‐Hussain, Zeinab A. Muhammad · 2024 · Research Square
74. Additional file 1 of High-affinity SOAT1 ligands remodeled cholesterol metabolism program to inhibit tumor growth
    Wang, Zhihua, Miaomiao Wang, Mengxin Zhang, Kaikun Xu, Xinshuai Zhang, Yi Xie, Yiming Zhang, Cheng Chang, Xiaolu Li, Aihua Sun et al. · 2022 · Figshare
75. Additional file 5 of High-affinity SOAT1 ligands remodeled cholesterol metabolism program to inhibit tumor growth
    Wang, Zhihua, Miaomiao Wang, Mengxin Zhang, Kaikun Xu, Xinshuai Zhang, Yi Xie, Yiming Zhang, Cheng Chang, Xiaolu Li, Aihua Sun et al. · 2022 · Figshare
76. Additional file 3 of High-affinity SOAT1 ligands remodeled cholesterol metabolism program to inhibit tumor growth
    Wang, Zhihua, Miaomiao Wang, Mengxin Zhang, Kaikun Xu, Xinshuai Zhang, Yi Xie, Yiming Zhang, Cheng Chang, Xiaolu Li, Aihua Sun et al. · 2022 · Figshare
77. Additional file 4 of High-affinity SOAT1 ligands remodeled cholesterol metabolism program to inhibit tumor growth
    Wang, Zhihua, Miaomiao Wang, Mengxin Zhang, Kaikun Xu, Xinshuai Zhang, Yi Xie, Yiming Zhang, Cheng Chang, Xiaolu Li, Aihua Sun et al. · 2022 · Figshare
78. Theoretical Exploration of Chitosan Nanoparticles Associated with Platinum Compounds for Cancer Treatment: Insights from DFT and Molecular Docking Analyses
    LUIZA SAVIO SANTOS, Mariana Zancan Tonel, Mirkos Ortiz Martins · 2024 · BioNanoScience
79. Computational Analysis of Novel Ndm-1 Inhibitors: Admet Evaluation, Molecular Docking, and Molecular Dynamics of Cyclic Borate Derivatives and Chromones
    Cristian Buendía‐Atencio, Eduvan Valencia, Aldo Tenorio Barajas, Vaneza Paola Lorett Velásquez · 2024 · SSRN Electronic Journal
80. Evaluation cytotoxic activity of Zn(II) phthalocyanine on cancer cells and molecular docking studies
    Uğur Uzuner, Selcen Çelik Uzuner, İsmail Hakkı Kaya, Çağla Akkol, M. Yilmaz, Ece Tuğba Saka · 2024 · Turkish Journal of Analytical Chemistry
81. Inhibition of proteolytic activity of Bothrops alternatus venom by two small molecules and docking analysis against a snake venom metalloproteinase
    Silvina Echeverría, Giuliana C. Blanco, María Del Carmen Gauna Pereira · 2025 · Biochimie
82. Decoding HDACs and its inhibitors-artificial intelligence assisted smart software based super computational modelling technology in targeting cancer and neurological disorders of the brain
    Amber Rizwan, Aatiquah Aqeel, Humaira Farooqi · 2025 · Network Modeling Analysis in Health Informatics and Bioinformatics
83. Naringenin and its structural analogues inhibit CDK2: a combined MD-MMGBSA and protein–ligand interaction study for colon cancer
    Francis Dhiya, Kallikkakam S. Sindhu, J.M. Kavitha · 2025 · In Silico Pharmacology
84. Structural characterization and inhibition of carbonic anhydrase from Candida parapsilosis
    Jiří Dostál, Zdeňka Uhrová, Magdalena Škrlová, Stanislav Macháček, Kamila Clarová, Martin Lepšı́k, Ondřej Bulvas, Milan Vrábel, Olga Hrušková‐Heidingsfeldová, Iva Pichová · 2025 · Journal of Structural Biology X
85. A Triazole–Thiophene‐Based Compound with Potential Nonlinear Optical Properties and β‐Lactamase Inhibitory Activity to Protect β‐Lactam Antibiotics
    Rodolfo Moreno‐Fuquen, Kevin Arango‐Daraviña, Alan Robert Kennedy · 2025 · ChemistrySelect
86. Development and Optimization of Molecular Force Fields
    Mingyue Zheng · 2025 · Springer eBooks
87. Applications in drug design
    Benjamin G. Janesko · 2026 · Elsevier eBooks
88. Structural and functional characterization of an active site‐influencing variant ( IMP ‐1‐ F218Y ) in IMP ‐1 metallo‐β‐lactamase
    Subhecchha Baidya, Kunal Dhankhar, Riya Karan, Mousumi Hazra, Rajsekhar Adhikary, Tanmoy Sen, Saugata Hazra · 2026 · FEBS Journal
89. Multi-scale in-silico toxicological assessment of Ti₃C₂ and Cr₂C MXene nanoparticles at human biological interfaces
    Sergio de-la-Huerta-Sainz, Valentin Diez Cabanes, Pedro Ángel Marcos Villa et al. · 2026 · NanoImpact
90. Targeting Selectivity: Improving Golgi α-Mannosidase II (GMII) Inhibitors Through In Silico Studies
    Nieves G. Ledesma, Carlos T. Nieto, Alejandro Manchado, M. Angeles Castro, David Diez A · 2026 · Biomolecules
91. Integrating molecular representations for machine learning-based virtual screening of Glutaminyl Cyclase inhibitors
    Hoàng Mạnh Hà, Hoang Trung Tung, Nguyen Viet Anh · 2026 · Journal of Molecular Graphics and Modelling
92. Discovery of Potential Antihypertensive Agents from the Marine Microalga Phaeodactylum tricornutum Through Metabolite Profiling and In Silico Analysis
    Miguel Ernesto Guzmán-Rodríguez, Marco Antonío Valdez-Flores, Cinthia Ayón-Fernandez, José Juan Ordaz-Ortíz, Alma Marlene Guadrón‐Llanos, Javier A. Magaña‐Gómez, Alberto K. De la Herrán-Arita, Josué Camberos-Barraza, Verónica Judith Picos-Cárdenas, Juan Fidel Osuna‐Ramos et al. · 2026 · Scientia Pharmaceutica
93. Design and Synthesis of Phosphonoproline-Proline Bioisosteric Mimetics of Proline Dimers: Pseudopeptide Constructs as Potential Inhibitors of the Zn-Metalloprotease PPEP-1 Associated with Clostridioides difficile
    Erick Ivan Martinez Toto, Sofiane Hocine, Jean-Baptiste Garsi, Paul Skrzypczak, Elena Brunstein, Ulrich Baumann, Stephen Hanessian · 2026 · ACS Medicinal Chemistry Letters
94. Tilapia-derived oligopeptide LSGYG inhibits tumor metastasis via electrostatic-lock-like retention at the catalytic region of MMP-2 and suppression of the HIF-1α-mediated EMT-like cascade
    Yizhu Chen, Huixue Huang, Ying Liu · 2026 · Food Research International
95. Correlation of computational molecular docking predictions with experimental outcomes
    Manish Kumar, Deepali Gupta, Punit Kaur · 2026 · Elsevier eBooks
96. Acaricidal activity of silver nanoparticles biosynthesized from unripe fruits of Solanum elaeagnifolium Cav. against Tetranychus urticae Koch
    Salwa Mahmoud El-Sayed, Amany M. Ahmed, Heba Emam · 2026 · Chemical and Biological Technologies in Agriculture
97. Metalloprotein-Targeted Inhibitors: A Promising Strategy for Novel Pesticide Discovery
    Huimin Chen, Fang Qin, Dong Shu-yu, Yuting Xiang, Wishwajith Kandegama, Xing-Xing Shi, Ge‐Fei Hao, Guang‐Fu Yang · 2026 · Journal of Agricultural and Food Chemistry
98. Restoring Meropenem Activity Against VIM‐1‐Producing Klebsiella pneumoniae Through Zinc‐Binding Ligands
    Chiara Ragusa, Ruqaiya Khalil, Valentina Giglio, Kaveh Eskandari, Fraser J. Scott, Attilio Vittorio Vargiu, Graziella Vecchio · 2026 · ChemBioChem
99. Integrated experimental and theoretical investigation of Cu(II), Mn(II), and Sr(II) chelates of an indole-based hydrazide derivative: synthesis, structural characterization, molecular docking, DFT studies, and biological evaluation
    Nageswara Reddy Gosu, K. Ramakrishna Reddy, Venkatesh Sadhana, Vaddi Damodara Reddy, Kuruvalli Gouthami, Pasupuleti Jyosna · 2026 · Methods
100. Electronic structure governs biological fate: Multi-scale computational nanotoxicology of TiO₂ nanoparticles across polymorphs, morphologies, and sizes
     Valentin Diez Cabanes, Sergio de-la-Huerta-Sainz, Alberto Gutiérrez et al. · 2026 · NanoImpact