Publications by authors named "Filip Fratev"

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Benzimidazoles Containing Piperazine Skeleton at C-2 Position as Promising Tubulin Modulators with Anthelmintic and Antineoplastic Activity.
Kameliya Anichina, Anelia Mavrova, Dimitar Vuchev, Galya Popova-Daskalova, Giada Bassi, Filip Fratev

Pharmaceuticals (Basel)· October 2023

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R346K Mutation in the Variant of SARS-CoV-2 Alters the Interactions with Monoclonal Antibodies from Class 2: A Free Energy Perturbation Study.
Filip Fratev

J Chem Inf Model· February 2022

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N501Y and K417N Mutations in the Spike Protein of SARS-CoV-2 Alter the Interactions with Both hACE2 and Human-Derived Antibody: A Free Energy of Perturbation Retrospective Study.
Filip Fratev

J Chem Inf Model· December 2021

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1H-benzimidazole-2-yl hydrazones as tubulin-targeting agents: Synthesis, structural characterization, anthelmintic activity and antiproliferative activity against MCF-7 breast carcinoma cells and molecular docking studies.
Kameliya Anichina, Maria Argirova, Rumyana Tzoneva, Veselina Uzunova, Anelia Mavrova, Filip Fratev

Chem Biol Interact· August 2021

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Discovery of new AKT1 inhibitors by combination of structure based virtual screening approaches and biological evaluations.
Filip Fratev, Denisse A Gutierrez, Renato J Aguilera, Ashish Tyagi, Chendil Damodaran

J Biomol Struct Dyn· January 2021

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An Improved Free Energy Perturbation FEP+ Sampling Protocol for Flexible Ligand-Binding Domains.
Filip Fratev, Suman Sirimulla

Sci Rep· November 2019

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Discovery of GlyT2 Inhibitors Using Structure-Based Pharmacophore Screening and Selectivity Studies by FEP+ Calculations.
Filip Fratev, Manuel Miranda-Arango, Ashley Bryan Lopez, Elvia Padilla, Suman Sirimulla

ACS Med Chem Lett· June 2019

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Elucidation of the orientation of selected drugs with 2-hydroxylpropyl-β-cyclodextrin using 2D-NMR spectroscopy and molecular modeling.
Saugat Adhikari, Saloni Daftardar, Filip Fratev, Miguel Rivera, Suman Sirimulla

Int J Pharm· July 2018

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Prediction of Accurate Binding Modes Using Combination of Classical and Accelerated Molecular Dynamics and Free-Energy Perturbation Calculations: An Application to Toxicity Studies.
Filip Fratev, Thomas Steinbrecher, Svava Ósk Jónsdóttir

ACS Omega· April 2018

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PPARγ non-covalent antagonists exhibit mutable binding modes with a similar free energy of binding: a case study.
Filip Fratev

J Biomol Struct Dyn· February 2017

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PPARγ helix 12 exhibits an antagonist conformation.
Filip Fratev

Phys Chem Chem Phys· April 2016

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Structural and Dynamical Insight into PPARγ Antagonism: In Silico Study of the Ligand-Receptor Interactions of Non-Covalent Antagonists.
Filip Fratev, Ivanka Tsakovska, Merilin Al Sharif, Elina Mihaylova, Ilza Pajeva

Int J Mol Sci· July 2015

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Activation helix orientation of the estrogen receptor is mediated by receptor dimerization: evidence from molecular dynamics simulations.
Filip Fratev

Phys Chem Chem Phys· May 2015

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Combination of genetic screening and molecular dynamics as a useful tool for identification of disease-related mutations: ZASP PDZ domain G54S mutation case.
Filip Fratev, Elina Mihaylova, Ilza Pajeva

J Chem Inf Model· May 2014

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Structural insight into the UNC-45-myosin complex.
Filip Fratev, Svava Osk Jónsdóttir, Ilza Pajeva

Proteins· July 2013

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Discovery of a novel selective PPARγ ligand with partial agonist binding properties by integrated in silico/in vitro work flow.
Irene Kouskoumvekaki, Rasmus K Petersen, Filip Fratev, Olivier Taboureau, Thomas E Nielsen

J Chem Inf Model· April 2013

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The phosphorylation specificity of B-RAF WT, B-RAF D594V, B-RAF V600E and B-RAF K601E kinases: an in silico study.
Filip Fratev, Svava Osk Jónsdóttir

J Mol Graph Model· April 2010

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An in silico study of the molecular basis of B-RAF activation and conformational stability.
Filip F Fratev, Svava Osk Jónsdóttir

BMC Struct Biol· July 2009

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Molecular basis of inactive B-RAF(WT) and B-RAF(V600E) ligand inhibition, selectivity and conformational stability: an in silico study.
Filip Fratev, Svava Osk Jónsdóttir, Elina Mihaylova, Ilza Pajeva

Mol Pharm· March 2009

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A combination of 3D-QSAR, docking, local-binding energy (LBE) and GRID study of the species differences in the carcinogenicity of benzene derivatives chemicals.
Filip Fratev, Emilio Benfenati

J Mol Graph Model· September 2008

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QSAR models for Daphnia magna toxicity prediction of benzoxazinone allelochemicals and their transformation products.
Elena Lo Piparo, Filip Fratev, Frank Lemke, Paolo Mazzatorta, Martin Smiesko

J Agric Food Chem· February 2006

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3D-QSAR and molecular mechanics study for the differences in the azole activity against yeastlike and filamentous fungi and their relation to P450DM inhibition. 1. 3-substituted-4(3H)-quinazolinones.
Filip Fratev, Emilio Benfenati

J Chem Inf Model· October 2005

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