Results 51 to 60 of about 73,727 (214)

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

Pyridopyrazine derivatives as highly selective histamine H4 receptor antagonist for the treatment of atopic dermatitis: QSAR modeling and molecular docking studies

AIMS Allergy and Immunology
Atopic dermatitis (AD) is a prevalent inflammatory skin condition, primarily characterized by intense pruritus and chronic inflammation. Current therapeutic options targeting the histamine H4 receptor (H4R) have shown limited efficacy in addressing both ...
Mohamed El Yaqoubi, Mouad Lahyaoui, Yousra Seqqat, Taoufiq Saffaj, Bouchaib Ihssane, Nabil Saffaj, Rachid Mamouni, Fouad Ouazzani Chahdi, Fahad M Alshabrmi, Alaa Abdulaziz Alnahari, Saad M. Howladar, Ammar AL-Farga, Youssef Kandri Rodi   +12 more
doaj   +1 more source

QSAR Model of Indeno[1,2-b]indole Derivatives and Identification of N-isopentyl-2-methyl-4,9-dioxo-4,9-Dihydronaphtho[2,3-b]furan-3-carboxamide as a Potent CK2 Inhibitor

Molecules, 2019
Casein kinase II (CK2) is an intensively studied enzyme, involved in different diseases, cancer in particular. Different scaffolds were used to develop inhibitors of this enzyme.
Samer Haidar, Christelle Marminon, Dagmar Aichele, Abdelhamid Nacereddine, Wael Zeinyeh, Abdeslem Bouzina, Malika Berredjem, Laurent Ettouati, Zouhair Bouaziz, Marc Le Borgne, Joachim Jose   +10 more
doaj   +1 more source

Spatial Quantile Regression In Analysis Of Healthy Life Years In The European Union Countries [PDF]

, 2016
The paper investigates the impact of the selected factors on the healthy life years of men and women in the EU countries. The multiple quantile spatial autoregression models are used in order to account for substantial differences in the healthy life ...
Orwat-Acedańska, Agnieszka, Trzpiot, Grażyna   +1 more
core   +2 more sources

Artificial Intelligence for Bone: Theory, Methods, and Applications

Advanced Intelligent Discovery, EarlyView.
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

Adapting the Interrelated Two-way Clustering method for Quantitative Structure-Activity Relationship (QSAR) Modeling of a Diverse Set of Chemical Compounds

, 2013
Interrelated Two-way Clustering (ITC) is an unsupervised clustering method developed to divide samples into two groups in gene expression data obtained through microarrays, selecting important genes simultaneously in the process.
Basak, Subhash C., Grunwald, Gregory D., Majumdar, Subhabrata   +2 more
core   +1 more source

Toxic Evaluations of Calea phyllolepis Extracts Standardized on 6‐epi‐β‐Verbesinol Coumarate and Its In Silico Prediction of the Toxicity

Chemistry &Biodiversity, EarlyView.
In vivo and in silico toxicological effects of Calea phyllolepis extracts Standardized on 6‐epi‐β‐Verbesinol Coumarate. ABSTRACT Medicinal plants are traditionally used in folk medicine. Still, there is a misconception about the safety/efficacy of natural treatments, which results in few studies on the toxic, genotoxic, and mutagenic potential of ...
Suele Bierhals Vencato, Guilherme Borsoi, Cleverson Feistel, Mariele Feiffer Charão, Angélica Rocha Joaquim, Jaqueline Nascimento Picada, Alexandre de Barros Falcão Ferraz   +6 more
wiley   +1 more source

In Silico Screening for Novel Tyrosine Kinase Inhibitors With Oxindole Scaffold as Anticancer Agents: Design, QSAR Analysis, Molecular Docking and ADMET Studies [PDF]

, 2021
Jalalaldin Zangeneh, Pouria Shirvani, Mahmoud Etebari, lofollah saghaie   +3 more
openalex   +1 more source

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, Zeinab Faghih, Elham Jokar, Ayyub Mojaddami, Zahra Rezaei, Mehdi Khoshneviszadeh   +5 more
doaj  

Binding Constants of Substituted Benzoic Acids with Bovine Serum Albumin

Pharmaceuticals, 2020
Experimental data on the affinity of various substances to albumin are essential for the development of empirical models to predict plasma binding of drug candidates. Binding of 24 substituted benzoic acid anions to bovine serum albumin was studied using
Diliara Khaibrakhmanova, Alena Nikiforova, Igor Sedov   +2 more
doaj   +1 more source