Results 41 to 50 of about 26,392 (248)

Conformational Analysis and DFT Investigations of 1-(4-Fluorophenyl)Piperazine by ELF and LOL, Inhibitory activity against Alzheimer’s Disease, and ADME Prediction

Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 2022
This study reports 1-(4-Fluorophenyl)Piperazine molecule structural and electronic properties calculated at the DFT/B3LYP level. A potential energy surface scan along the rotational bonds discovered the most stable minimum energy conformer of the title ...
Sibel Çelik
doaj   +1 more source

Integrating Human Intestinal Organoids into FDA'S New Approach Methodologies for Drug Discovery

Advanced Science, EarlyView.
Illustration summarizes how human intestinal organoids (HIOs) are becoming transformative in preclinical research. Preclinical drug discovery pipelines often rely on animal models for ADMET studies, even though interspecies ADME gaps, poor external validity, and high attrition rates are common.
Debarun Patra, Ibrahim M. Sayed, Souhrid Mukherjee, Honit Piplani, Aida Habtezion, Michael J. Rosen, Jospeh C. Wu   +6 more
wiley   +1 more source

Exploration of Novel Biomarkers for Neurodegenerative Diseases Using Proteomic Analysis and Ligand-Binding Assays

Biomedicines
Background/Objectives: Neurodegenerative diseases are a major cause of morbidity and mortality worldwide, and their public health burden continues to increase.
Annalena Kenzelmann, Christina Boch, Ronny Schmidt, Mario Richter, Michael Schulz   +4 more
doaj   +1 more source

In silico approaches of gandarusa (Justicia gendarussa Burm. f.) potential for osteoporosis prevention via EGF pathway [PDF]

Journal of Pharmacy & Pharmacognosy Research
Context: On a cellular level, osteoporosis is a metabolic bone disease caused by osteoclastic bone resorption that is not offset by osteoblastic bone synthesis. This increases the risk of fractures by making bones weak and brittle.
Sri Dinengsih, Nurdiana, Sri Winarsih, Bambang Raharjo, Agustina Tri Endharti   +4 more
doaj   +1 more source

Computational modeling of distribution coefficients and their correlations with pharmacokinetic properties of 17α-picolyl and 17(E)-picolinylidene androstane derivatives [PDF]

Acta Periodica Technologica, 2019
The present study describes the computational modeling of distribution coefficient (logD) of 17α-picolyl and 17(E)-picolinylidene androstane derivatives, as a group of compounds with significant anticancer activities.
Kovačević Strahinja Z., Karadžić-Banjac Milica Ž., Podunavac-Kuzmanović Sanja O., Ajduković Jovana J.   +3 more
doaj   +1 more source

Comparative Computational Studies on Selective CytochromeP450 1B1 Inhibitors [PDF]

International Journal Bioautomation, 2020
Selective inhibitors of CYP isoforms gaining importance in the treatment of cancers caused by hormonal imbalance. Metabolites of estradiol and polyaromatic hydrocarbons generated due to CYP1B1 activity were reported to be oncogenic.
Mohd Usman Mohd Siddique, Azim Ansari, Barij Nayan Sinha, Venkatesan Jayaprakash   +3 more
doaj   +1 more source

Redefining the Health Risk of Battery Materials Through a Biologically Transformed Metal Mixture

Advanced Science, EarlyView.
Inhaled NCM particles undergo lysosomal degradation, releasing complex ion mixtures that induce systemic impact. The impact is determined by a critical balance between antagonistic Ni‐Co interactions and synergistic Mn effects. To capture these complexities in risk assessment, we develop an IAI model, ensuring a more accurate quantitative risk ...
Ze Zhang, Gan Miao, Xueyu Zhang, Zhao Shu, Dawei Lu, Yujie Song, Shanfa Yu, Qian Liu, Yang Song, Rong Zhang, Xiaoting Jin, Yuxin Zheng   +11 more
wiley   +1 more source

Preclinical in vitro screening of newly synthesised amidino substituted benzimidazoles and benzothiazoles

Journal of Enzyme Inhibition and Medicinal Chemistry, 2021
Newly synthesised benzimidazole/benzotiazole derivatives bearing amidino, namely 3,4,5,6-tetrahydropyrimidin-1-ium chloride, substituents have been evaluated for their potential antitumor activity in vitro.
Livio Racané, Maja Cindrić, Ivo Zlatar, Tatjana Kezele, Astrid Milić, Karmen Brajša, Marijana Hranjec   +6 more
doaj   +1 more source

Decoding Tattoo and Permanent Makeup Pigments: Linking Physicochemical Properties to Absorption, Distribution, Metabolism, and Elimination Profiles Using Quantitative Structure–Activity Relationship (QSAR)‐Based New Approach Methodologies (NAMs)

Advanced Intelligent Discovery, EarlyView.
This study applies QSAR‐based new approach methodologies to 90 synthetic tattoo and permanent makeup pigments, revealing systemic links between their physicochemical properties and absorption, distribution, metabolism, and elimination profiles. The correlation‐driven analysis using SwissADME, ChemBCPP, and principal component analysis uncovers insights
Girija Bansod, Ajay Vikram Singh, Preeti Bhardwaj, Tulika Rai, Sweta Vijay Nakhale, Amruta Shelar, Rajendra Patil, Peter Laux, Andreas Luch, Christopher J. Osgood, Michael W. Stacey   +10 more
wiley   +1 more source

Mechanistically transparent models for predicting aqueous solubility of rigid, slightly flexible, and very flexible drugs (MW<2000) Accuracy near that of random forest regression

ADMET and DMPK, 2023
Yalkowsky’s General Solubility Equation (GSE), with its three fixed constants, is popular and easy to apply, but is not very accurate for polar, zwitterionic, or flexible molecules. This review examines the findings of a series of studies, where we have
Alex Avdeef
doaj   +1 more source