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QSAR into the New Millennium: Structural, Topological, Quantum, Shape, Electronic and Bio Descriptors for Machine Learning & AI - Honoring Prof. Satya Prakash Gupta.
Curr Top Med Chem
December 2023
School of Molecular Sciences, Arizona State University, Tempe, AZ, 85287-1604, United States.
In silico approaches to develop new phenyl-pyrimidines as glycogen synthase kinase 3 (GSK-3) inhibitors with halogen-bonding capabilities: 3D-QSAR CoMFA/CoMSIA, molecular docking and molecular dynamics studies.
J Biomol Struct Dyn
November 2023
Instituto de Química y Bioquímica, Facultad de Ciencias, Universidad de Valparaíso, Valparaíso, Chile.
Glycogen synthase kinase 3 (GSK-3) is involved in different diseases, such as manic-depressive illness, Alzheimer's disease and cancer. Studies have shown that insulin inhibits GSK-3 to keep glycogen synthase active. Inhibiting GSK-3 may have an indirect pro-insulin effect by favouring glycogen synthesis.
View Article and Find Full Text PDFQSAR-driven synthesis of antiproliferative chalcones against SH-SY5Y cancer cells: Design, biological evaluation, and redesign.
Arch Pharm (Weinheim)
July 2022
Escuela de Química y Farmacia, Facultad de Farmacia, Universidad de Valparaíso, Valparaíso, Chile.
Neuroblastoma is one of the most frequent types of cancer found in infants, and traditional chemotherapy has limited efficacy against this pathology. Thus, the development of new compounds with higher activity and selectivity than traditional drugs is a current challenge in medicinal chemistry research. In this study, we report the synthesis of 21 chalcones with antiproliferative activity and selectivity against the neuroblastoma cell line SH-SY5Y.
View Article and Find Full Text PDFInhibition of Caco-2 and MCF-7 cancer cells using chalcones: synthesis, biological evaluation and computational study.
Nat Prod Res
September 2022
Facultad de Ciencias, Instituto de Química, Pontificia Universidad Católica de Valparaíso, Valparaíso, Chile.
Cancer is the second death cause worldwide, with breast and colon cancer among the most prevalent types. Traditional treatment strategies have several side effects that inspire the development of novel anticancer agents derived from natural sources, like chalcone derivatives. For this investigation, twenty-three chalcones () were synthesized and evaluated as antiproliferative agents against MCF-7 and Caco-2 cells, finding three and two compounds with similar or higher antiproliferative activity than daunorubicin, while only two chalcones showed better selectivity indexes than daunorubicin on MCF-7.
View Article and Find Full Text PDFQuantitative structure-activity relationship (QSAR) paradigm--Hansch era to new millennium.
Mini Rev Med Chem
July 2001
Lindsley F. Kimball Research Institute of The New York Blood Center, 310 E 67(th) Street, New York, NY 10021, USA.
The analysis of structure-activity relationships started probably more than hundred years ago but the concept of quantitatively correlating physicochemical properties of molecules with their biological activities, termed as quantitative structure-activity relationship (QSAR), was initiated by Corwin Hansch and his groups in early 1960. Many new methods have emerged since then. The concept evolved from 2D QSAR to 3D QSAR and lately another dimension (4D QSAR) has been added.
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