Bioactive aurones, indanones, and other hemiindigoid scaffolds: medicinal chemistry and photopharmacology perspectives
LM Lazinski, G Royal, M Robin… - Journal of Medicinal …, 2022 - ACS Publications
Hemiindigoids comprise a range of natural and synthetic scaffolds that share the same
aromatic hydrocarbon backbone as well as promising biological and optical properties. The …
aromatic hydrocarbon backbone as well as promising biological and optical properties. The …
The slow but steady rise of binding free energy calculations in drug discovery
H Xu - Journal of Computer-Aided Molecular Design, 2023 - Springer
Binding free energy calculations are increasingly used in drug discovery research to predict
protein-ligand binding affinities and to prioritize candidate drug molecules accordingly. It has …
protein-ligand binding affinities and to prioritize candidate drug molecules accordingly. It has …
Drug-delivery silver nanoparticles: A new perspective for phenindione as an anticoagulant
Anticoagulants prevent the blood from developing the coagulation process, which is the
primary cause of death in thromboembolic illnesses. Phenindione (PID) is a well-known …
primary cause of death in thromboembolic illnesses. Phenindione (PID) is a well-known …
Network pharmacology combined with molecular docking and in vitro verification reveals the therapeutic potential of Delphinium roylei munz constituents on breast …
Delphinium roylei Munz is an indigenous medicinal plant to India where its activity against
cancer has not been previously investigated, and its specific interactions of bioactive …
cancer has not been previously investigated, and its specific interactions of bioactive …
Insilco and Invitro approaches identify novel dual PI3K/AKT pathway inhibitors to control acute myeloid leukemia cell proliferations
Acute myeloid leukemia (AML) is characterized by disruption of intracellular signaling due to
aberration of extracellular signaling pathways, namely PI3K/AKT cascade, by dysregulating …
aberration of extracellular signaling pathways, namely PI3K/AKT cascade, by dysregulating …
[HTML][HTML] Computational target-based drug repurposing of elbasvir, an antiviral drug predicted to bind multiple SARS-CoV-2 proteins
M Balasubramaniam, RJS Reis - ChemRxiv, 2020 - ncbi.nlm.nih.gov
Abstract Coronavirus disease 19 (COVID-19) is a severe acute respiratory syndrome caused
by SARS-CoV-2 (2019-nCoV). While no drugs have yet been approved to treat this disease …
by SARS-CoV-2 (2019-nCoV). While no drugs have yet been approved to treat this disease …
Structural modeling of GSK3β implicates the inactive (DFG-out) conformation as the target bound by TDZD analogs
Glycogen synthase kinase-3β (GSK3β) controls many physiological pathways, and is
implicated in many diseases including Alzheimer's and several cancers. GSK3β-mediated …
implicated in many diseases including Alzheimer's and several cancers. GSK3β-mediated …
Revisiting Aurora Kinase B: A promising therapeutic target for cancer therapy
NR Lakkaniga, Z Wang, Y Xiao… - Medicinal Research …, 2024 - Wiley Online Library
Cancer continues to be a major health concern globally, although the advent of targeted
therapy has revolutionized treatment options. Aurora Kinase B is a serine‐threonine kinase …
therapy has revolutionized treatment options. Aurora Kinase B is a serine‐threonine kinase …
Pyrrolo [2, 3-d] pyrimidine derivatives as inhibitors of RET: Design, synthesis and biological evaluation
NR Lakkaniga, N Gunaganti, L Zhang… - European journal of …, 2020 - Elsevier
Gene fusions and point mutations of RET kinase are crucial for driving thoracic cancers,
including thyroid cancer and non-small cell lung cancer. Various scaffolds based on different …
including thyroid cancer and non-small cell lung cancer. Various scaffolds based on different …
[HTML][HTML] High-throughput computational screening and in vitro evaluation identifies 5-(4-oxo-4H-3, 1-benzoxazin-2-yl)-2-[3-(4-oxo-4H-3, 1-benzoxazin-2-yl) phenyl]-1H …
M Al Shahrani, R Gahtani, M Abohassan… - Oncology …, 2024 - ncbi.nlm.nih.gov
Gastric cancers are caused primarily due to the activation and amplification of the EGFR or
HER2 kinases resulting in cell proliferation, adhesion, angiogenesis, and metastasis …
HER2 kinases resulting in cell proliferation, adhesion, angiogenesis, and metastasis …