Results 111 to 120 of about 94,628 (218)

First‐Principles Structure–Activity Relationship Insights Into Phenolic Scaffolds: QSAR Modeling and Drug‐Likeness Screening

Advanced Theory and Simulations, Volume 9, Issue 2, February 2026.
Integrated machine learning framework for phenolic derivatives: classification (toxicity) and regression (logP) models identify top drug‐like compounds. Random Forest outperformed for toxicity, while Linear Regression best predicted logP. A weighted scoring approach prioritized five safe, lipophilicity‐optimized candidates, supporting rational ...
Houria Nacer, Sridhar Priyankha, Gopal Hema, Anouar Zerouali, Hamza Haddag, Muneerah Mogren Al Mogren, Muthuramalingam Prakash, Majdi Hochlaf   +7 more
wiley   +1 more source

ADMET

Citation: 'ADMET' in the IUPAC Compendium of Chemical Terminology, 5th ed.; International Union of Pure and Applied Chemistry; 2025. Online version 5.0.0, 2025. 10.1351/goldbook.12615 • License: The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International for individual terms.
openaire   +1 more source

Novel Antifungal Scaffold Targeting Tubulin Overcomes Sclerotinia Sclerotiorum Resistance

Advanced Science, Volume 13, Issue 8, 9 February 2026.
Addressing pesticide resistance, novel chromone‐acylhydrazone hybrids targeting fungal tubulin are synthesized. Compound G24 potently inhibited S. sclerotiorum (EC50 = 0.21µg mL−1) and demonstrated enhanced field performance via microencapsulation, offering a sustainable strategy against resistance and for global food security.
Lihui Shao, Xianqun Hu, Ying Wu, Xiang Zhou, Bo Zhang, Song Yang   +5 more
wiley   +1 more source

Measuring clinically relevant change in apathy symptoms in ADMET and ADMET 2

International Psychogeriatrics
Among participants with Alzheimer's disease (AD) we estimated the minimal clinically important difference (MCID) in apathy symptom severity on three scales.Retrospective anchor- and distribution-based analyses of change in apathy symptom scores.Apathy in Dementia Methylphenidate Trial (ADMET) and ADMET 2 randomized controlled trials conducted at three ...
Shankar Tumati, Nathan Herrmann, Jaime Perin, Paul B. Rosenberg, Alan J. Lerner, Jacobo Mintzer, Prasad R. Padala, Olga Brawman-Mintzer, Christopher H. van Dyck, Anton P. Porsteinsson, Suzanne Craft, Allan Levey, David Shade, Krista L. Lanctôt   +13 more
openaire   +2 more sources

Serotonergic Neuromodulation of Natural Products Isoreserpine and Isoreserpiline in Adult Zebrafish: An in Silico and In Vivo Investigation

Chemistry &Biodiversity, Volume 23, Issue 2, February 2026.
ABSTRACT Anxiety is a multidimensional behavioral disorder widely studied in neuroscience due to the involvement of specific neural circuits. Although benzodiazepines are commonly used, their side effects drive the search for new therapeutic alternatives.
Nádia Aguiar Portela Pinheiro, Ivana Carneiro Romão, Amanda Maria Barros Alves, Sônia Maria Costa Siqueira, Jane Eire Silva Alencar de Menezes, Emmanuel Silva Marinho, Maria Kueirislene Amâncio Ferreira, Márcia Machado Marinho, Herbert de Sousa Magalhães, Andreia Ferreira de Castro Gomes, Otília Deusdênia Loiola Pessoa, Hélcio Silva dos Santos   +11 more
wiley   +1 more source

Integrating virtual screening, pharmacoinformatics profiling, and molecular dynamics: identification of promising inhibitors targeting 3CLpro of SARS-CoV-2

Frontiers in Molecular Biosciences
Introduction: The pursuit of effective therapeutic solutions for SARS-CoV-2 infections and COVID-19 necessitates the repurposing of existing compounds. This study focuses on the detailed examination of the central protease, 3-chymotrypsin-like protease ...
Abeer Mohammad, Abeer Mohammad, Ahmed Zheoat, Amjad Oraibi, Amjad Oraibi, Amjad Oraibi, Ajay Manaithiya, Khalid S. Almaary, Hiba Allah Nafidi, Mohammed Bourhia, Soumaya Kilani-Jaziri, Soumaya Kilani-Jaziri, Yousef A. Bin Jardan   +12 more
doaj   +1 more source

Chemical Profiling, In Silico and In Vitro Studies to Identify Potential CDK2 and mTOR Inhibitor From Selaginella inaequalifolia (Hook. & Grev.) Spring Ethanolic Extracts

Chemistry &Biodiversity, Volume 23, Issue 2, February 2026.
ABSTRACT The current study is aimed to reveal the phytoprofile of Selaginella inaequalifolia (Hook. & Grev.) Spring using GC–MS and predict the drug properties, toxicity, biological properties of S. inaequalifolia ethanolic extracts (SiEE) using in silico methods and in vitro toxicity assays, namely, MTT and BSLB assay.
Johnson Marimuthu Alias Antonysamy, Sivaraman Arumugam, Robin Charles Antony Arulraj, Anne Wincy Jacob Thomas, Henrique D. M. Coutinho   +4 more
wiley   +1 more source

Anti-anxiety properties of new 5H-2,3-benzodiazepine and 5H-[1,2,5]triazepine derivatives

Research Results in Pharmacology
Introduction: Previous studies have examined the anxiolytic properties of compounds containing mutually annulated systems of 5H-2,3-benzodiazepine and [1,2,4]triazole, namely 7H-[1,2,4]triazolo[3,4-a][2,3]benzodiazepine derivatives.
Maria O. Maltseva, Dmitriy V. Maltsev, Mikhail V. Miroshnikov, Lyudmila N. Divaeva, Anton O. Kharaneko, Oleg I. Kharaneko, Anatolii S. Morkovnik, Alexander A. Spasov   +7 more
doaj   +1 more source

Computational Analysis of Balanites aegyptiaca Phytochemicals as Inhibitors of Human Pancreatic α‐Amylase

Chemistry &Biodiversity, Volume 23, Issue 2, February 2026.
ABSTRACT Balanites aegyptiaca (BA) is a plant of paramount potential for the management of diabetes mellitus. The study investigates in silico studies of natural library compounds including that from BA with the assistance of network pharmacology. Balanitesin (compound 1) exhibited the highest docking score and binding free energy (∆G) values of −14 ...
Surendra Kumar Gautam, Rakesh Kumar Paul, Smita Jain, Iqrar Ahmad, Ammar A. Razzak Mahmood, Harun Patel, Penke Vijaya Babu, Muhammad Wahajuddin, Kaisar Raza   +8 more
wiley   +1 more source

GC–MS Profile, Antimicrobial Activity, and In Silico ADMET Evaluation of Major Constituents from Pogostemon cablin (Patchouli) and Juniperus communis (Juniper)

Current Research in Health Sciences
Objective: This study aimed to investigate the antimicrobial potential of essential oils obtained from Pogostemon cablin (patchouli) and Juniperus communis (juniper), to identify their major phytoconstituents through GC–MS analysis, and to evaluate the ...
Leyla Güven, Hayrunisa Hancı
doaj   +1 more source