Discover Community Create You

Loading publication...

Noodle always counts identifier-free feature events for service operation. With your permission, Google Analytics can also estimate audience and engagement. Search text, publication identifiers, cookies, IP addresses and browser fingerprints are never included in Noodle's first-party event counters.

Privacy details

Article

Identification of new dasatinib analogues targeting mutated BCR-ABL1: virtual screening, molecular docking, and dynamics simulations studies.

Molecular diversity - 1 Jun 2026

Alam Mohammad Jahoor, Jamal Arshad, Hussain Shaik Daria, Ahamad Shahzaib, Gupta Dinesh, Haque Ashanul

Abstract excerpt

Drug resistance is a major challenge in cancer chemotherapy and accounts for a majority of cancer-related deaths globally. One of the well-identified and characterised mechanisms of drug resistance in chronic myeloid leukaemia (CML) is the presence of BCR-ABL1 mutations, which is responsible for resistance against first-line tyrosine kinase inhibitors (TKIs) such as imatinib, dasatinib, and nilotinib. In the...

Read the complete abstract on PubMed

Topics

Share this publication in a Topic to start or enrich a Post.

Share to Antineoplastic Agents
Share to Dasatinib

Methodology Data sources Editorial policy Privacy About Contact Helena Bioinformatics

Share to Drug Evaluation, Preclinical

Share to Fusion Proteins, bcr-abl

Share to Molecular Docking Simulation

Share to Molecular Dynamics Simulation

Share to Mutation

Share to Protein Kinase Inhibitors

Source

Identifiers

PMID: 40782140
DOI: 10.1007/s11030-025-11310-7

Genes

ABL1
BCR

Provenance

PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026.

Related research

Semantic proximity does not establish scientific evidence.

Research trail→

Click a neighbor to travelStep 1 · 12 closest

Identification of new dasatinib analogues targeting mutated BCR-ABL1: virtual screening, molecular docking, and dynamics simulations studies.PMID 40782140Read ↗

Identification of novel tyrosine kinase inhibitors for drug resistant T315I mutant BCR-ABL: a virtual screening and molecular dynamics simulations study.Semantic proximity Read ↗

Identification by molecular dynamic simulation and in vitro validation of SISB-A1, N-[1-(4-bromophenyl)-3-methyl-1H-pyrazol-5-yl]-2-[(2-oxo-4-phenyl-2H-chromen-7-yl) oxy], as an inhibitor of the AblT315I mutant kinase to combat imatinib resistance in chronic myeloid leukemia.Semantic proximity Read ↗

Molecular Dynamic Simulations and Binding Free Energy Evaluations of Thiazolo-[2,3-b] Quinazolinone Derivatives With wtEGFR-TKD and "TMLR" Mutant EGFR-TKDSemantic proximity Read ↗

Investigation on the interaction behavior of afatinib, dasatinib, and imatinib docked to the BCR-ABL protein.Semantic proximity Read ↗

Derivates of 1,6-dihyadroazaazulenes as inhibitors of tyrosine kinases BCR-ABL1 wild type and mutant T315I: a molecular dynamics approach.Semantic proximity Read ↗

In silico design and computational evaluation of novel 2-arylaminopyrimidine-based compounds as potential multi-targeted protein kinase inhibitors: application for the native and mutant (T315I) Bcr-Abl tyrosine kinase.Semantic proximity Read ↗

T315I-mutated Bcr-Abl in chronic myeloid leukemia and imatinib: insights from a computational studySemantic proximity Read ↗

A combined computational and experimental strategy identifies mutations conferring resistance to drugs targeting the BCR-ABL fusion protein.Semantic proximity Read ↗

Basis for resistance to imatinib in 16 BCR-ABL mutants as determined using molecular dynamics.Semantic proximity Read ↗

Molecular dynamic simulations based discovery and development of thiazolidin-4-one derivatives as EGFR inhibitors targeting resistance in non-small cell lung cancer (NSCLC).Semantic proximity Read ↗

Molecular basis explanation for imatinib resistance of BCR-ABL due to T315I and P-loop mutations from molecular dynamics simulations.Semantic proximity Read ↗

Towards a Molecular Understanding of the Link between Imatinib Resistance and Kinase Conformational DynamicsSemantic proximity Read ↗

⌁Select a neighboring publication to make it the new centre.