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 …

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 …

Drug-delivery silver nanoparticles: A new perspective for phenindione as an anticoagulant

S Nikolova, M Milusheva, V Gledacheva… - Biomedicines, 2023 - mdpi.com
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 …

Network pharmacology combined with molecular docking and in vitro verification reveals the therapeutic potential of Delphinium roylei munz constituents on breast …

WR Mir, BA Bhat, A Kumar, R Dhiman… - Frontiers in …, 2023 - frontiersin.org
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 …

Insilco and Invitro approaches identify novel dual PI3K/AKT pathway inhibitors to control acute myeloid leukemia cell proliferations

M Abohassan, M Alshahrani, MY Alshahrani… - Medical Oncology, 2022 - Springer
Acute myeloid leukemia (AML) is characterized by disruption of intracellular signaling due to
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 …

Structural modeling of GSK3β implicates the inactive (DFG-out) conformation as the target bound by TDZD analogs

M Balasubramaniam, N Mainali, SK Bowroju, P Atluri… - Scientific reports, 2020 - nature.com
Glycogen synthase kinase-3β (GSK3β) controls many physiological pathways, and is
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 …

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 …

[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 …