QSAR, Molecular Docking and protein ligand interaction fingerprint studies of N-phenyl dichloroacetamide derivatives as anticancer agents [PDF]
Trends in Pharmaceutical Sciences, 2016 Dichloroacetate (DCA) is a pyruvate mimetic compound that stimulates the activity of the enzyme pyruvate dehydrogenase (PDH) through inhibition of the enzyme pyruvate dehydrogenase kinases (PDK1-4).
Masood Fereidoonnezhad +5 more
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Drug Development Research, Volume 87, Issue 5, August 2026.ABSTRACT A focused library of 19 donepezil‐linked chalcones (DLCs) was efficiently synthesised through microwave‐assisted Claisen‐Schmidt condensation and subsequently profiled for their inhibitory activities against cholinesterases (AChE and BuChE) as well as monoamine oxidases (MAO‐A and MAO‐B).
Azize Kirac‐Aydin +11 more
wiley +1 more source
Sinks, G.D.; Carver, T.A.; Schultz, T.W. Structure-Toxicity Relationships for Aminoalkanols: A Comparison with Alkanols and Alkanamines. SAR QSAR Environ. Res. 1998, 9, 3-4, 217–228. [PDF]
, 2012 The relative toxicity (log IGC50(-1)) of 49 selected aliphatic amines and aminoalkanols was evaluated in the static Tetrahymena pyriformis population growth impairment assay.
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A review on the structural characterization of nanomaterials for nano-QSAR models
Beilstein Journal of NanotechnologyQuantitative structure–activity relationship (QSAR) models are routinely used to predict the properties and biological activity of chemicals to direct synthetic advances, perform massive screenings, and even to register new substances according to ...
Salvador Moncho +3 more
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Proteins: Structure, Function, and Bioinformatics, Volume 94, Issue 8, Page 1458-1484, August 2026.ABSTRACT The food industry is witnessing the emergence of specialized protein‐based functional ingredients for the use as gelling, thickening, and/or emulsifying agents in various food applications. Different sources of protein including species and cultivars, as well as variable processing conditions affect the protein's structural characteristics ...
Ronit Mandal +3 more
wiley +1 more source
Chemical Biology &Drug Design, Volume 108, Issue 2, August 2026.This review presents a systems‐oriented roadmap for integrating artificial intelligence into medicinal plant drug discovery to overcome persistent bottlenecks like extract complexity. It highlights that advancing toward reproducible therapeutics requires making phytochemical datasets AI‐ready via rigorous harmonization and phyto‐centric foundational ...
Amit Gangwal +5 more
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Computer prediction of toxicity of new S-alkyl derivatives of 1,2,4-triazole
Aktualʹnì Pitannâ Farmacevtičnoï ì Medičnoï Nauki ta Praktiki1,2,4-Triazole derivatives are of researchers’ significant interest due to their diverse biological properties, such as antimicrobial, anti-inflammatory, anticancer, and antioxidant activities.
V. V. Kalchenko, R. O. Shcherbyna
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Quantum chemistry parameters in QSAR toxicity studies of anilines(量子化学参数用于苯胺类化合物的QSAR毒性研究)
Zhejiang Daxue xuebao. Lixue ban, 2003 采用了ChemOffice6.0中MOPAC-AMl量子化学法计算了24种苯胺类化合物的6种量子化学参数,其中取17个化合物作为样本集对pEC50进行多元逐步回归分析,得到最佳方程:经自由度校正的回归系数R=0.985.应用所建立的QSAR模型验证了苯胺类化合物的EC50值,并通过"Jackknife"法中逐一抽取法进行模型检验,验证了该模型具有很好的稳定性,平均残差仅为0.05个对数单位,小于文献值.经过7个预测样本对该模型进行验证,结果表明该模型具有很好的预测能力,并分析了苯胺类化合物的毒性机理.
PEIHong-ping(裴洪平) +1 more
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Pharmacology, Medicinal Chemistry, and Therapeutic Potential of Imidazoline Receptor Ligands
ChemMedChem, Volume 21, Issue 13, 14 July 2026.Building on the excellent review article by Dardonville and Rozas (2004), this paper summarizes the most representative ligands of imidazoline receptors (IR; I1, I2, and I3) and updates their pharmacological profiles. Although not exhaustive, it provides a solid starting point for understanding the significance of I2 IRs as promising therapeutic ...
Maria‐Eleni Kouridaki +2 more
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Li, F.; Wu, H.; Li, L.; Li, X.; Zhao, J.; Peijnenburg, W. J. G. M. Docking and QSAR study on the binding interactions between polycyclic aromatic hydrocarbons and estrogen receptor. Ecotoxicology and Environmental Safety 2012, 80, 273 - 279. [PDF]
, 2016 Little is known about the estrogenic activities of polycyclic aromatic hydrocarbons (PAHs) and the underlying mechanisms on estrogenic activities are still unclear.
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