In silico Methods for Design of Kinase Inhibitors as Anticancer Drugs
Rational drug design implies usage of molecular modeling techniques such as
pharmacophore modeling, molecular dynamics, virtual screening, and molecular docking to …
pharmacophore modeling, molecular dynamics, virtual screening, and molecular docking to …
Theoretical calculations of molecular descriptors for anticancer activities of 1, 2, 3-triazole-pyrimidine derivatives against gastric cancer cell line (MGC-803): DFT …
Abstracts This work used quantum chemical method via DFT to calculate molecular
descriptors for the development of QSAR model to predict bioactivity (IC 50-50% inhibition …
descriptors for the development of QSAR model to predict bioactivity (IC 50-50% inhibition …
Discovery of Anticancer Hybrid Molecules by Supervised Machine Learning Models and in Vitro Validation in Drug Resistant Chronic Myeloid Leukemia Cells
The concept of hybrid drugs for targeting multiple aberrant pathways of cancer, by
combining the key pharmacophores of clinically approved single-targeted drugs, has …
combining the key pharmacophores of clinically approved single-targeted drugs, has …
Modeling the antileukemia activity of ellipticine-related compounds: QSAR and molecular docking study
The antileukemia cancer activity of organic compounds analogous to ellipticine representes
a critical endpoint in the understanding of this dramatic disease. A molecular modeling …
a critical endpoint in the understanding of this dramatic disease. A molecular modeling …
How does the novel T315L mutation of breakpoint cluster region-abelson (BCR-ABL) kinase confer resistance to ponatinib: a comparative molecular dynamics …
Acute lymphocytic leukemia (ALL) is one of the most dangerous types of leukemia, and
about 40% of them is Philadelphia chromosome-positive acute lymphocytic leukemia (Ph+ …
about 40% of them is Philadelphia chromosome-positive acute lymphocytic leukemia (Ph+ …
Derivates of 1, 6-dihyadroazaazulenes as inhibitors of tyrosine kinases BCR-ABL1 wild type and mutant T315I: a molecular dynamics approach
The protein tyrosine kinase (PTK) produced by the BCR-ABL1 gene has generated
significant interest in the development of inhibitors since the presence of punctual mutations …
significant interest in the development of inhibitors since the presence of punctual mutations …
[PDF][PDF] Alpinia galanga bioactive constituents as multi-target inhibitors of SARS-CoV-2 proteins: A molecular docking, molecular simulation and ADMET analysis
S Sankaran, J Selvaraj, SS Pottabathula - Tradit Med Res, 2024 - researchgate.net
Background: The coronavirus pandemic has affected the entire world. It is well-known that
targeting the main protease, interleukin-6, transmembrane protease serine-2, ACE-2 and …
targeting the main protease, interleukin-6, transmembrane protease serine-2, ACE-2 and …
Electronic and structural study of T315I mutated form in DFG-out conformation of BCR-ABL inhibitors
WA Pereira, ÉCM Nascimento… - Journal of Biomolecular …, 2022 - Taylor & Francis
In this work, the four main drugs for the treatment of chronic myeloid leukemia were
analyzed, being imatinib, dasatinib, nilotinib and ponatinib followed by four derivative …
analyzed, being imatinib, dasatinib, nilotinib and ponatinib followed by four derivative …
Predicting the molecular mechanism of EGFR domain II dimer binding interface by machine learning to identify potent small molecule inhibitor for treatment of cancer
Epidermal growth factor receptor (EGFR) is a transmembrane druggable target controlling
cellular differentiation, proliferation, migration, survival and invasion. EGFR activation mainly …
cellular differentiation, proliferation, migration, survival and invasion. EGFR activation mainly …
Approaches to Managing Philadelphia Chromosome Positive Chronic Myeloid Leukaemia Patients: A Short Review.
S Jayakumar, D Merin, A Krishna… - Systematic Reviews in …, 2022 - search.ebscohost.com
Abstract Chronic Myeloid Leukaemia (CML) is a neoplastic disease which offshoot from
alterations in the Deoxyribonucleic Acid (DNA) of a specific bone marrow cell. It's a well …
alterations in the Deoxyribonucleic Acid (DNA) of a specific bone marrow cell. It's a well …