ArticleBioMed research international2015
Application of Molecular Modeling to Development of New Factor Xa Inhibitors.
Article in BioMed research international, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed, 45 citations in OpenAlex.
- Residue‑resolved dynamically averaged interaction analysis of direct factor Xa inhibitors by MD‑FMO combination calculations.Journal of computer-aided molecular design · 2026Article
- A novel class of indole derivatives: enhanced bioavailability, permeability, and antioxidant efficacy for thromboembolic disease therapy.Medicinal chemistry research : an international journal for rapid communications on design and mechanisms of action of biologically active agents · 2024Article
- New Hybrid Tetrahydropyrrolo[3,2,1-Molecules (Basel, Switzerland) · 2023Article
- New Chemicals Suppressing SARS-CoV-2 Replication in Cell Culture.Molecules (Basel, Switzerland) · 2022Article
- Synthesis of 4,5-Dihydro-1Molecules (Basel, Switzerland) · 2022Article
- New Blood Coagulation Factor XIIa Inhibitors: Molecular Modeling, Synthesis, and Experimental Confirmation.Molecules (Basel, Switzerland) · 2022Article
- Synthesis, Docking, and In Vitro Anticoagulant Activity Assay of Hybrid Derivatives of Pyrrolo[3,2,1-Molecules (Basel, Switzerland) · 2020Article
- Article
- Accuracy comparison of several common implicit solvent models and their implementations in the context of protein-ligand binding.Journal of molecular graphics & modelling · 2017Article
- Evaluation of the novel algorithm of flexible ligand docking with moveable target-protein atoms.Computational and structural biotechnology journal · 2017Article
- Evaluation of Docking Target Functions by the Comprehensive Investigation of Protein-Ligand Energy Minima.Advances in bioinformatics · 2015Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
11 authors at 4 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
In consequence of the key role of factor Xa in the clotting cascade and absence of its activity in the processes that do not affect coagulation, this protein is an attractive target for development of new blood coagulation inhibitors. Factor Xa is more effective and convenient target for creation of anticoagulants than thrombin, inhibition of which may cause some side effects. This study is aimed at finding new inhibitors of factor Xa by molecular computer modeling including docking SOL and postdocking optimization DISCORE programs. After validation of molecular modeling methods on well-known factor Xa inhibitors the virtual screening of NCI Diversity and Voronezh State University databases of ready-made low molecular weight species has been carried out. Seventeen compounds selected on the basis of modeling results have been tested experimentally in vitro. It has been found that 12 of them showed activity against factor Xa (IC50 = 1.8-40 μM). Based on analysis of the results, the new original compound was synthesized and experimentally verified. It shows activity against factor Xa with IC50 value of 0.7 μM.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.