Results 11 to 20 of about 36,144 (247)

QSAR Models for Climate Impact Assessment: Born to Be Sustainable [PDF]

Toxics
The Global Warming Potential (GWP) is among the metrics used as midpoints in the Life Cycle Impact Assessment (LCIA) phase of the Life Cycle Assessment. However, GWP values are not always available.
Arianna Sgariboldi, Nicola Chirico, Ester Papa   +2 more
doaj   +2 more sources

Integrated In Silico Discovery of Thymoquinone Analogs Targeting the Keap1-Nrf2 Pathway for Amyotrophic Lateral Sclerosis Therapy. [PDF]

ChemistryOpen
Integrated in silico discovery of thymoquinone analogs as potent Keap1 inhibitors for ALS therapy. Using validated QSAR, docking, and 200 ns MD simulations, we identified brain‐penetrant leads (CHEMBL3416163, CHEMBL4636830, and CHEMBL221598) with binding affinities up to fourfold stronger than thymoquinone, offering a targeted strategy to restore redox
Nalicho JC, Mabeyo PE, Paluch AS, Paul L.   +3 more
europepmc   +2 more sources

Synthesis and Antifungal Activities of Perillyl Alcohol Based 1,3,4-Thiadiazole-Thioether Compounds. [PDF]

Chem Biodivers
A series of perillyl alcohol‐derived 1,3,4‐thiadiazole‐thioether compounds were designed, synthesized, and evaluated for their antifungal activities. Compound V15 was identified as the most potent derivative, demonstrating superior efficacy against G.
Xiong Y, Zhang Y, Cui Y, Hu M, Zhuo M, Duan W, Mo Q.   +6 more
europepmc   +2 more sources

Assessment of machine learning reliability methods for quantifying the applicability domain of QSAR regression models [PDF]

, 2014
The vastness of chemical space and the relatively small coverage by experimental data recording molecular properties require us to identify subspaces, or domains, for which we can confidently apply QSAR models.
Polajnar, Matija, Bosnic, Zoran, Mocnik, Rok, Carlsson, Lars, Demsar, Janez, Hasselgren, C, Zupan, Blaz, Boyer, S, Stalring, Jonna, Toplak, Marko   +9 more
core   +1 more source

MOLECULAR DESIGN OF N-ACYL DERIVATIVES OF 2-(2-OXOPYROLIDIN-1-YL)-ACETAMIDE WITH GABA-ERGIC AND GLUTAMATERGIC ACTIVITIES

Фармация и фармакология (Пятигорск), 2021
The first of the most successfully implemented nootropic drugs in medical practice is piracetam, which should be attributed to cyclic derivatives of gamma-aminobutyric acid.
I. P. Kodonidi, A. S. Chiriapkin, D. E. Tworowski   +2 more
doaj   +1 more source

Bioactive Xanthone C-glycoside Derivatives – QSAR Approach

Разработка и регистрация лекарственных средств, 2023
Introduction. Xanthone glycosides have unique structures and properties. Many efforts focus on the search for C-glycoside derivatives of mangiferin with higher bioavailability.
V. N. Aksenova, M. A. Morozova, A. V. Syroeshkin   +2 more
doaj   +1 more source

Analysis of Quantitative Structure-Activity Relationship (QSAR) Of 1,8-Napthalymide-4-Aminoquinoline Derivatives as Antimalarial Compounds

Walisongo Journal of Chemistry, 2022
QSAR analysis from derivative compounds of 1,8-naphthalimide-4-aminoquinoline has been carried out with the aim of knowing the quantitative relationship between structure and activity based on the log IC50 value.
Ika Nur Fitriani, Muhammad Sholahudin, Adi Tiara Zikri   +2 more
doaj   +1 more source

QSAR studies on anti-apoptotic Bcl-2 protein inhibitors

Journal of Saudi Chemical Society, 2009
QSAR studies on a series of inhibitors for anti-apoptotic Bcl-2 proteins based on BHI-1 were performed the activities are found to correlate well with some topological parameters and steric parameters. The results are critically discussed on the basis of
A.K. Srivastava, Akanchha Srivastava, Archana, Meetu Jaiswal, Arpita Nath   +4 more
doaj   +1 more source

QSAR based modeling of inhibitory activity of alkenyldiarylmethane derivatives

Journal of Saudi Chemical Society, 2009
A series of alkenyldiarylmethanes (ADAMs) were subjected to QSAR analysis by using linear free energy relationship model of Hansch. QSAR has been developed using steric, electronic and topological parameters along with appropriate dummy variable ...
A.K. Srivastava, Avni Pandey, Arpita Nath, Shraddha Chaurasia   +3 more
doaj   +1 more source

COVID-19 Lockdowns—Effect on Concentration of Pharmaceuticals and Illicit Drugs in Two Major Croatian Rivers

Toxics, 2022
In order to prevent the spread of COVID-19, contingency measures in the form of lockdowns were implemented all over the world, including in Croatia.
Draženka Stipaničev, Siniša Repec, Matej Vucić, Mario Lovrić, Göran Klobučar   +4 more
doaj   +1 more source