Results 91 to 100 of about 36,254 (282)

Pharmacophore-Model-Based Virtual-Screening Approaches Identified Novel Natural Molecular Candidates for Treating Human Neuroblastoma

Current Issues in Molecular Biology, 2022
The mortality of cancer patients with neuroblastoma is increasing due to the limited availability of specific treatment options. Few drug candidates for combating neuroblastoma have been developed, and identifying novel therapeutic candidates against the
F. A. D. M. Opo, Saleh A. Alkarim, Ghadeer I Alrefaei, Mohammad Habibur Rahman Molla, Nouf H. Alsubhi, F. Alzahrani, Foysal Ahammad   +6 more
semanticscholar   +1 more source

A Curcumin‐Derived HSP70 Inhibitor Disrupts Lysosomal Function to Suppress Triple‐Negative Breast Cancer Progression

Cell Proliferation, EarlyView.
Novel curcumin‐derived M4 binds HSP70's ATPase domain, disrupting HSP70‐mediated lysosomes‐autophagy pathway to inhibit TNBC growth and metastasis, and synergizes with paclitaxel for potent combination therapy. ABSTRACT Structural modification of curcumin yielded a novel series of 1,4‐pentadien‐3‐one oxime ether derivatives, among which compound M4 ...
Zijian Li, Wanxia Wang, Yuxin Zhou, Tao Zeng, Jian Liu, Yingjie Qing, Xuan Han   +6 more
wiley   +1 more source

Turbo similarity searching: effect of fingerprint and dataset on virtual-screening performance. [PDF]

, 2009
Turbo similarity searching uses information about the nearest neighbors in a conventional chemical similarity search to increase the effectiveness of virtual screening with a data fusion approach being used to combine the nearest-neighbor information.
Barker, Davis, Delaney, Eckert, Edgar, Fukunishi, Glen, Goldman, Hert, Hert, Hert, Hert, Hert, Jain, Karthikeyan, Klon, Leach, Liu, Maldonado, Martin, Nikolova, Ormerod, Sheridan, Sheridan, Stahura, Truchon, Wale, Whittle, Willett, Willett, Willett, Willett, Willett, Williams, Zhang   +34 more
core   +1 more source

Contemporary Applications of Chemical Libraries for Drug Discovery and Methods for Their Synthesis

ChemistryEurope, Volume 4, Issue 5, May 2026.
Screening of chemical libraries has over the past decades become a cornerstone of drug discovery. Today, a broad range of chemical libraries exist but they are often not well described in terms of diversity. This review describes current efforts which aim to visualize chemical diversity in compound collections and discuss current trends in synthetic ...
Tobias N. Hansen, Nils J. V. Hansen
wiley   +1 more source

Integration of the Butina algorithm and ensemble learning strategies for the advancement of a pharmacophore ligand-based model: an in silico investigation of apelin agonists

Frontiers in Chemistry
Introduction: 3D pharmacophore models describe the ligand’s chemical interactions in their bioactive conformation. They offer a simple but sophisticated approach to decipher the chemically encoded ligand information, making them a valuable tool in drug ...
Xuan-Truc Dinh Tran, Tieu-Long Phan, Tieu-Long Phan, Van-Thinh To, Ngoc-Vi Nguyen Tran, Nhu-Ngoc Song Nguyen, Dong-Nghi Hoang Nguyen, Ngoc-Tam Nguyen Tran, Tuyen Ngoc Truong   +8 more
doaj   +1 more source

Inhibitors of Helicobacter pylori protease HtrA found by 'virtual ligand' screening combat bacterial invasion of epithelia. [PDF]

PLoS ONE, 2011
BackgroundThe human pathogen Helicobacter pylori (H. pylori) is a main cause for gastric inflammation and cancer. Increasing bacterial resistance against antibiotics demands for innovative strategies for therapeutic intervention.Methodology/principal ...
Martin Löwer, Tim Geppert, Petra Schneider, Benjamin Hoy, Silja Wessler, Gisbert Schneider   +5 more
doaj   +1 more source

Targeting SxIP-EB1 interaction: An integrated approach to the discovery of small molecule modulators of dynamic binding sites [PDF]

, 2017
End binding protein 1 (EB1) is a key element in the complex network of protein-protein interactions at microtubule (MT) growing ends, which has a fundamental role in MT polymerisation. EB1 is an important protein target as it is involved in regulating MT
Almeida, TB, Barsukov, IL, Berry, NG, Carnell, AJ   +3 more
core   +2 more sources

3D pharmacophore based virtual screening of T-type calcium channel blockers

Bioorganic & Medicinal Chemistry, 2006
Virtual screening of the commercial databases was done by using a three dimensional pharmacophore previously developed for T-type calcium channel blockers using CATALYSTtrade mark program. Biological evaluation of 25 selected virtual hits resulted in the discovery of a highly potent compound VH04 with IC(50) value of 0.10 microM, eight times as potent ...
Munikumar Reddy Doddareddy, Hyunah Choo, Yong Seo Cho, Hyewhon Rhim, Hun Yeong Koh, Jung‐Ha Lee, Seong‐Woo Jeong, Ae Nim Pae   +7 more
openalex   +3 more sources

ChemBang: Expanding the Chemical Space Around Small Molecules

Molecular Informatics, Volume 45, Issue 5, May 2026.
Schematic diagram of the underlying concepts behind ChemBang and the molecular generation process from a seed molecular structure by applying the three main categories of chemical transformations, namely, interchange of small substituents, replacement of ring systems, and scaffold enlargement by additional ring systems.
Diana Montes‐Grajales, Luca Menestrina, Ricard Garcia‐Serna, Jordi Mestres   +3 more
wiley   +1 more source

Searching for novel carbonic anhydrase inhibitors: from virtual screening to the lab bench [PDF]

, 2013
Carbonic Anhydrases (CAs) are zinc metalloenzymes that catalyze the reversible hydration of carbon dioxide to bicarbonate both in prokaryotes and eukaryotes.
Cadoni, Roberta, Dallocchio, Roberto, Dessì, Alessandro, Ihm, Simone, Pala, Nicolino, Roggio, Anna Maria, Sechi, Mario, Supuran, Claudiu T., Weber, Rino   +8 more
core