Benchmarking different docking protocols for predicting the binding poses of ligands complexed with cyclooxygenase enzymes and screening chemical libraries

Sara Shamsian ^1,2 , Babak Sokouti ³, Siavoush Dastmalchi ^2,3,4 *

Cited by CrossRef: 13

1- Cecilia L, Kumar N, Sarmah P, Verma J, Saikia R. Genome-wide analysis of CaPDF genes encoding γ-thionin-containing plant defensins in Capsicum annuum L.: insight into oomycete-responsive expression and computational modelling. Physiological and Molecular Plant Pathology. 2026;141:102980 [Crossref]

2- Li K, Lauschke V, Zhou Y. Molecular docking to investigate HLA-associated idiosyncratic drug reactions. Drug Metabolism Reviews. 2025;57(1):67 [Crossref]

3- Cordero A, Gonzales A. Using Multiscale Molecular Modeling to Analyze Possible NS2b-NS3 Protease Inhibitors from Philippine Medicinal Plants. CIMB. 2024;46(7):7592 [Crossref]

4- Fu H, Mo X, Ivanov A. Decoding the functional impact of the cancer genome through protein–protein interactions. Nat Rev Cancer. 2025; [Crossref]

5- Na J, Song B, Choi W, Lee T, Choe D, Lee S. In silico analysis of dual tyrosinase and elastase inhibition by bioactive ingredients from Gardenia jasminoides seeds. Food Sci Preserv. 2025;32(2):328 [Crossref]

6- ROHANI A, WAHYUNI H, PUTRA E, PUTRA N, AULETTA C, RASYIDA T. COMPUTATIONAL INVESTIGATION OF THE INHIBITION OF CHK1 AND WEE1 PROTEINS BY CHEMICAL CONSTITUENTS OF AMARANTHUS GANGETICUS. Int J App Pharm. 2025;:481 [Crossref]

7- Vergoten G, Bailly C. Interaction of brequinar and analogs with PD-L1: a molecular docking analysis. Explor Drug Sci. 2025;3 [Crossref]

8- De Jesús-González L, León-Juárez M, Lira-Hernández F, Rivas-Santiago B, Velázquez-Cervantes M, Méndez-Delgado I, Macías-Guerrero D, Hernández-Castillo J, Hernández-Rodríguez X, Calderón-Sandate D, Mata-Martínez W, Reyes-Ruíz J, Osuna-Ramos J, García-Herrera A. Advances and Challenges in Antiviral Development for Respiratory Viruses. Pathogens. 2024;14(1):20 [Crossref]

9- Dimkovski A, Dobričić V, Simić M, Jurhar Pavlova M, Mihajloska E, Sterjev Z, Poceva Panovska A. Synthesis, Biological Evaluation, and Molecular Docking Studies of Novel Coumarin–Triazole–Isatin Hybrids as Selective Butyrylcholinesterase Inhibitors. Molecules. 2025;30(10):2121 [Crossref]

10- Roney M, Uddin M, Khan A, Dubey A, Fatima S, Issahaku A, Tufail A, Wilhelm A, Ahmad A, Aluwi M. Computational Insights into Imidazole‐Phenazine Derivatives as Potential α‐Glucosidase Inhibitors: Docking, Dynamics, Free Energy, and Quantum Studies. ChemistrySelect. 2025;10(40) [Crossref]

11- Afzal U, Mahmood A, Zubair M, Rasool N, Kanwal A, Sohail M, Ahmad G. Synthesis, hydrolysis, and COX-2/15-LOX inhibitory evaluation of 4-Acetamidophenyl 4-Bromobenzoates. Med Chem Res. 2025;34(5):982 [Crossref]

12- Son A, Park J, Kim W, Yoon Y, Lee S, Ji J, Kim H. Recent Advances in Omics, Computational Models, and Advanced Screening Methods for Drug Safety and Efficacy. Toxics. 2024;12(11):822 [Crossref]

Submit Your Paper Instructions for Authors Aims and Scope Editorial Board Editorial Policies Publication Ethics Policies Editorial Board Policy Abstracting and Indexing Archive

As a peer-reviewed international open-access journal, BioImpacts publishes articles on basic and translational aspects of pharmaceutical and biomedical sciences.
Acceptance rate (2024): 20%
Publication fee: Free of charge

Indexing/Abstracting Info
PubMed; PubMed Central; Scopus; Science Citation Index Expanded; Google Scholar; SJR; Essential Science Indicators; Embase; EBSCOhost; CAS: DOAJ: SHERPA/RoMEO
Member of
Follower of ICMJE
Permission: Creative Commons