Results 61 to 70 of about 7,414 (156)

Polar Lattice‐Distorted Motifs Enable Synergy of Local Polarization/Dipole Fields for Concurrent Glyphosate Wastewater Remediation and CO Evolution

Advanced Science, Volume 13, Issue 36, 29 June 2026.
Photocatalytic treatment of glyphosate herbicide in agricultural wastewater is achieved through the cooperative effect of the local polarization field and dipole field mediated by lattice‐distorted carbon nitride. Glyphosate is completely degraded via selective C─P bond cleavage with a CO evolution rate of 1166 µmol g−1 h−1.
Daoping Chen, Huan Liu, Tengyu Liu, Jie Li, Qizhi Luo, Yan Zhang, Shengkun Li, Hu Li   +7 more
wiley   +1 more source

Quantitatif Structure-Activity Relationship Analysis of a Carbazole Analog Compounds as Antibacterial using Electronical Descriptors

Journal of Tropical Pharmacy and Chemistry, 2014
The Quantitatif Structure-Activity Relationship (QSAR) study has been established on 13 Carbazole analog compounds to their antibacterial activity using electronical descriptors. The development of computational chemistry, in particular quantum chemical
Islamudin Ahmad
doaj   +1 more source

Decoding Aquaculture's Future: A Review of Molecular Docking and Simulation in Enhancing Growth and Disease Resistance

Aquaculture, Fish and Fisheries, Volume 6, Issue 3, June 2026.
ABSTRACT Aquaculture has overtaken capture fisheries as the main source of aquatic animal protein, marking a critical step in global food security. Yet, rapid intensification faces major challenges, including disease outbreaks, environmental degradation, and dependence on wild‐caught fish for feed.
Suvadip Ghara, Iyyappan Somasundaram, Mohd Ashraf Rather, Mukilan Aakash, Mary Divya B, Irfan Ahmad Bhat, Irfan Ahmad Khan, Vlastimil Stejskal, Elayaraja Sivaramasamy   +8 more
wiley   +1 more source

Molecular docking and quantitative structure-activity relationships for a series of Trypanosoma cruzi dihydroorotate dehydrogenase inhibitors [PDF]

Brazilian Journal of Pharmaceutical Sciences
Caused by the protozoan Trypanosoma cruzi, Chagas disease affects six to seven million people worldwide, mainly in Latin America. The drugs currently available for treating the disease are ineffective during its chronic phase and have serious adverse ...
Gabriela Ciffeli de Jesus, Tatiana Santana Ribeiro, Adriano D. Andricopulo, Leonardo Luiz Gomes Ferreira   +3 more
doaj   +1 more source

Artificial Intelligence for Bone: Theory, Methods, and Applications

Advanced Intelligent Discovery, Volume 2, Issue 3, June 2026.
Advances in artificial intelligence (AI) offer the potential to improve bone research. The current review explores the contributions of AI to pathological study, biomarker discovery, drug design, and clinical diagnosis and prognosis of bone diseases. We envision that AI‐driven methodologies will enable identifying novel targets for drugs discovery. The
Dongfeng Yuan, Haicang Zhang, Liping Tong, Di Chen   +3 more
wiley   +1 more source

The integration of pharmacophore-based 3D QSAR modeling and virtual screening in safety profiling: A case study to identify antagonistic activities against adenosine receptor, A2A, using 1,897 known drugs.

PLoS ONE, 2019
Safety pharmacology screening against a wide range of unintended vital targets using in vitro assays is crucial to understand off-target interactions with drug candidates.
Fan Fan, Dora Toledo Warshaviak, Hisham K Hamadeh, Robert T Dunn   +3 more
doaj   +1 more source

QSAR and 3D-QSAR studies applied to compounds with anticonvulsant activity

Expert Opinion on Drug Discovery, 2014
Quantitative structure-activity relationships (QSAR and 3D-QSAR) have been applied in the last decade to obtain a reliable statistical model for the prediction of the anticonvulsant activities of new chemical entities. However, despite the large amount of information on QSAR, no recent review has published and discussed this data in detail.In this ...
Garro Martinez, Juan Ceferino, Vega Hissi, Esteban Gabriel, Andrada, Matias Fernando, Estrada, Mario R.   +3 more
openaire   +3 more sources

Molecular Modeling Studies of Substituted 2,4,5-Trisubstituted Triazolinones Aryl and Nonaryl Derivatives as Angiotensin II AT1 Receptor Antagonists

Journal of Chemistry, 2013
The development of new therapies to treat hypertension and cardiovascular diseases. A series of 2,4,5-trisubstituted triazolinones aryl and nonaryl derivatives were subjected to Group-based QSAR, k-nearest neighbour molecular field analysis, and ...
Mukesh C. Sharma, D. V. Kohli, Smita Sharma   +2 more
doaj   +1 more source

VRI: 3D QSAR at variable resolution [PDF]

Journal of Computational Chemistry, 1999
VRI Variable Resolution Invariants is a new approach to quantitative structure)activity relations that makes use of three-dimensional features of molecules at different levels of spatial resolution as well as levels of resolution in atomic properties. These descriptors are independent of any numbering of the atoms of a molecule.
openaire   +1 more source

3D QSAR, pharmacophore indentification studies on series of 1-(2-ethoxyethyl)-1H-pyrazolo [4,3-d]pyrimidines as phosphodiesterase V inhibitors

Journal of Saudi Chemical Society, 2015
Context: In recent years phosphodiesterase V acts as an attractive target for cardiovascular drug design and QSAR techniques are helpful for the optimization of structural requirements for designing novel compounds.
Prafulla Choudhari, Manish Bhatia
doaj   +1 more source