Results 31 to 40 of about 2,447,781 (239)

3D Pharmacophore Modeling Techniques in Computer-Aided Molecular Design Using LigandScout

, 2017
This chapter reviews theory related to pharmacophore models and guide the user through six essential workflows using LigandScout: structure‐based pharmacophore modeling, ligand‐based pharmacophore modeling, creating shared‐feature pharmacophore models ...
Poli, Giulio, Thierry Langer, Bryant, Sharon D., Gökhan Ibis, Thomas Seidel, Seidel, Thomas, Sharon D. Bryant, Ibis, Gökhan, Giulio Poli, Langer, Thierry   +9 more
core   +1 more source

Ligand Based Pharmacophore Modeling, Virtual Screening, and Molecular Docking Studies of Asymmetrical Hexahydro-2H-Indazole Analogs of Curcumin (AIACs) to Discover Novel Estrogen Receptors Alpha (ERα) Inhibitor

Indonesian Journal of Chemistry, 2020
The estrogen receptor alpha (ERα) plays an important role in breast development and pro-proliferation signal activation in the normal and cancerous breast. The ERα inhibitors were potentially active as cytotoxic agents against breast cancer.
Hariyanti Hariyanti, Kusmadi Kurmardi, Arry Yanuar, Hayun Hayun   +3 more
doaj   +1 more source

Guiding Molecularly Imprinted Polymer Design by Pharmacophore Modeling

Molecules, 2021
Molecularly imprinted polymers (MIP) combine the selectivity of immunoaffinity chromatography with the robustness of common solid-phase extraction in what is referred to as molecularly imprinted solid-phase extraction (MISPE). This contribution shows how
Wiebke Derz, Melita Fleischmann, Paul W. Elsinghorst   +2 more
doaj   +1 more source

KNIME pharmacophore nodes

, 2019
KNIME plugin with nodes to convert and align pharmacophores. A pharmacophore is an abstract description of molecular features that are necessary for molecular recognition of a ligand by a biological macromolecule.
Marton Vass, Ross McGuire, Albert J. Kooistra, Chris de Graaf, Stefan Verhoeven   +4 more
core   +1 more source

Theoretical

Journal of Saudi Chemical Society, 2017
Molecular modeling studies were carried out on a series of benzimidazole and imidazo[1,2-a]pyridines as Plk1 inhibitors. Based on the pharmacophore model, we obtained a five-featured hypothesis AADRR, with two hydrogen bond acceptors, one hydrogen bond ...
Rajasekhar Chekkara, Naresh Kandakatla, Venkata Reddy Gorla, Sobha Rani Tenkayala, E Susithra   +4 more
doaj   +1 more source

The Pharmacophore Model for the Antistaphylococcal Activity Screening Among Thiazolidinone-Related Structures

Журнал органічної та фармацевтичної хімії, 2020
Aim. To develop a pharmacophore model suitable for the antistaphylococcal activity screening among thiazolidinone, thiopyrano[2,3-d]thiazole and thiazolo[4,5-b]pyridine derivatives. Results and discussion.
R. B. Vinnitska, O. T. Devinyak, A. V. Lozynskyi, S. M. Holota, H. O. Derkach, Ya. I. Deyak, R. V. Kutsyk, R. B. Lesyk   +7 more
doaj   +1 more source

Quantum Chemical Studies and Pharmacophore Modeling for Designing Novel Keap1 Antagonists that Enhance Nrf2 Mediated Neuroprotection [PDF]

, 2021
In recent years, the significance of oxidative stress in the pathophysiology of Neurodegenerative/developmental disorders like Attention Deficit Hyperactivity Disorder, Parkinson\u27s and Alzheimer\u27s is being studied at an accelerating pace.
FNU, Srinidhi
core   +1 more source

A novel quinazolinone insulin receptor inhibitor and its synergy with an EGFR inhibitor in glucose‐driven glioblastoma

Molecular Oncology, EarlyView.
The novel styrylquinazolinone‐based molecule W1B effectively suppresses glioblastoma by inhibiting IGF1R and EGFR. In high‐glucose microenvironments driving tumor resistance, W1B acts synergistically with the EGFR inhibitor dacomitinib. This combination safely blocks compensatory survival signaling in zebrafish xenograft models. Showcasing promising in
Patryk Rurka, Wioleta Cieślik, Wojciech Płaziński, Katarzyna Stępnik, Anna Boguszewska‐Czubara, Elżbieta Kot, Robert Musioł, Mateusz Jasica, Anna Mrozek‐Wilczkiewicz, Katarzyna Malarz   +9 more
wiley   +1 more source

Pharmacophore modeling for identification of anti-IGF-1R drugs and in-vitro validation of fulvestrant as a potential inhibitor. [PDF]

PLoS ONE, 2018
Insulin-like growth factor 1 receptor (IGF-1R) is an important therapeutic target for breast cancer treatment. The alteration in the IGF-1R associated signaling network due to various genetic and environmental factors leads the system towards metastasis.
Samra Khalid, Rumeza Hanif, Ishrat Jabeen, Qaisar Mansoor, Muhammad Ismail   +4 more
doaj   +1 more source

Pyrazole‐Derived Antibacterial Compounds Effectively Treat Methicillin‐Resistant Staphylococcus Aureus Infections by Inhibiting Aspartate Transcarbamoylase

Advanced Science, EarlyView.
This study unveils a novel antibacterial mechanism against MRSA, in which the compound Py‐27 selectively targets and inhibits aspartate transcarbamoylase (ATCase), a key enzyme in pyrimidine synthesis. This inhibition disrupts DNA replication, induces oxidative damage, leading to potent bactericidal activity.
Xiaorong Yang, Xinyuan Cao, Lixia Dai, Feng Yang, Jing Wang, Yudong Ma, Tong Bu, Zile Gong, Xueyan Liu, Changcai Bai, Xiaolou Miao, Xiaofei Shang   +11 more
wiley   +1 more source