[HTML][HTML] In silico design, docking simulation, and ANN-QSAR model for predicting the anticoagulant activity of thiourea isosteviol compounds as FXa inhibitors
M Gackowski, B Madriwala, M Koba - Chemical Papers, 2023 - Springer
Novel oral anticoagulants are frequently used for the pharmacotherapy of thromboembolic
disorders but still have drawbacks and side effects. While numerous synthetic and …
disorders but still have drawbacks and side effects. While numerous synthetic and …
[HTML][HTML] Novel isosteviol-based FXa inhibitors: Molecular modeling, in silico design and docking simulation
Direct oral anticoagulants are an important and relatively new class of synthetic
anticoagulant drugs commonly used for the pharmacotherapy of thromboembolic disorders …
anticoagulant drugs commonly used for the pharmacotherapy of thromboembolic disorders …
[HTML][HTML] Novel Thiourea and Oxime Ether Isosteviol-Based Anticoagulants: MD Simulation and ADMET Prediction
M Gackowski, M Jędrzejewski, SS Medicharla… - Pharmaceuticals, 2024 - mdpi.com
Activated blood coagulation factor X (FXa) plays a critical initiation step of the blood-
coagulation pathway and is considered a desirable target for anticoagulant drug …
coagulation pathway and is considered a desirable target for anticoagulant drug …
[HTML][HTML] In silico Discovery of Novel FXa Inhibitors by Pharmacophore Modeling and Molecular Docking
Y Pu, H Liu, Y Zhou, J Peng, Y Li, P Li, Y Li… - Natural Products and …, 2017 - Springer
Abstract Coagulation Factor Xa (FXa) is the crucial enzyme at the convergent point of the
intrinsic and extrinsic coagulation pathways. The inhibition of FXa is an effective approach …
intrinsic and extrinsic coagulation pathways. The inhibition of FXa is an effective approach …
Molecular modeling studies of [6, 6, 5] Tricyclic Fused Oxazolidinones as FXa inhibitors using 3D-QSAR, Topomer CoMFA, molecular docking and molecular …
C Xu, Y Ren - Bioorganic & Medicinal Chemistry Letters, 2015 - Elsevier
Abstract Coagulation factor Xa (Factor Xa, FXa) is a particularly promising target for novel
anticoagulant therapy. The first oral factor Xa inhibitor has been approved in the EU and …
anticoagulant therapy. The first oral factor Xa inhibitor has been approved in the EU and …
[HTML][HTML] Molecular docking and dynamics simulation analysis of the human FXIIa with compounds from the Mcule database
The human factor XIIa is a serine protease enzyme that is implicated in the pathological
thrombosis. This coagulation factor represents an interesting molecular target to design …
thrombosis. This coagulation factor represents an interesting molecular target to design …
High‐throughput docking and molecular dynamics simulations towards the identification of potential inhibitors against human coagulation Factor XIIa
D Xu, G Xue, B Peng, Z Feng, H Lu… - … Methods in Medicine, 2020 - Wiley Online Library
Human coagulation factor XIIa (FXIIa) is a trypsin‐like serine protease that is involved in
pathologic thrombosis. As a potential target for designing safe anticoagulants, FXIIa has …
pathologic thrombosis. As a potential target for designing safe anticoagulants, FXIIa has …
3D-QSAR, docking and molecular dynamics for factor Xa inhibitors as anticoagulant agents
JB Ghasemi, S Hooshmand - Molecular Simulation, 2013 - Taylor & Francis
Factor Xa is an interesting target for design of new anticoagulants as it is positioned at the
beginning of the coagulation common pathway. In this study, two different modelling …
beginning of the coagulation common pathway. In this study, two different modelling …
[HTML][HTML] Identification of new pyrazolyl piperidine molecules as factor Xa inhibitors: Design, synthesis, in silico, and biological evaluation
RH Rayani, JY Soni, DR Parmar, RV Kusurkar… - Results in …, 2022 - Elsevier
Abstract Coagulation factor Xa (FXa), a serine endopeptidase is a common coagulation
factor activated as a result of the initiation of both intrinsic and extrinsic blood coagulation …
factor activated as a result of the initiation of both intrinsic and extrinsic blood coagulation …
[HTML][HTML] Quantitative Structure–Activity Relationship Analysis of Isosteviol-Related Compounds as Activated Coagulation Factor X (FXa) Inhibitors
M Gackowski, K Szewczyk-Golec, K Mądra-Gackowska… - Nutrients, 2022 - mdpi.com
Stevioside, one of the natural sweeteners extracted from stevia leaves, and its derivatives
are considered to have numerous beneficial pharmacological properties, including the …
are considered to have numerous beneficial pharmacological properties, including the …
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