Results 61 to 70 of about 50,348 (248)

MMsPred: a bioactivity and toxicology predictive system [PDF]

, 2010
In the last decade, the development and use of new methods in combinatorial chemistry and high-throughput screening has dramatically increased the number of known biologically active compounds.
Joel Masciocchi, Luca Pani, Luca Pireddu, Matteo Floris, Patricia Rodriguez-Tome, Piergiorgio Palla, Ricardo Medda   +6 more
core   +2 more sources

Pharmacological evaluation of Adenostemma lavenia acetone extract in Swiss Albino mice: Analgesic, anti‐inflammatory, and thrombolytic insights from in vivo, in vitro, density functional theory, and molecular docking studies

Animal Models and Experimental Medicine, EarlyView.
Adenostemma lavenia, a traditionally used medicinal plant, has been employed to manage pain, inflammation, and circulatory issues. This study investigates the analgesic, anti‐inflammatory, and thrombolytic potentials of the acetone extract of A. lavenia leaves (AEAL) using in vivo, in vitro, and in silico methods.
Nusrat Jahan Moon, Mahathir Mohammad, Md. Jahirul Islam Mamun, Fahmina Binty Azim Nova, Nazmul Hasan Eshaque, Md. Hossain Rasel, Zobayed Islam, Md. Mahmudul Hasan, Md. Liakot Ali, Md. Tanvir Chowdhury, S. M. Moazzem Hossen   +10 more
wiley   +1 more source

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

An overall comparison of small molecules and large biologics in ADME testing [PDF]

, 2016
Biologics mainly monoclonal antibodies (mAbs) and antibody-drug conjugates (ADCs) as new therapeutics are becoming increasingly important biotherapeutics.
Hong Wan
core   +3 more sources

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

Model fitting for small skin permeability data sets: hyperparameter optimisation in Gaussian Process Regression [PDF]

, 2018
This is the pre-peer reviewed version of the following article: Parivash Ashrafi, Yi Sun, Neil Davey, Roderick G. Adams, Simon C. Wilkinson, and Gary Patrick Moss, ‘Model fitting for small skin permeability data sets: hyperparameter optimisation in ...
Adams, Roderick, Ashrafi, Parivash, Davey, Neil, Moss, Gary Patrick, Sun, Yi, Wilkinson, Simon C   +5 more
core   +3 more sources

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

Review of QSAR Models and Software Tools for predicting Biokinetic Properties [PDF]

, 2010
In the assessment of industrial chemicals, cosmetic ingredients, and active substances in pesticides and biocides, metabolites and degradates are rarely tested for their toxicologcal effects in mammals.
MOSTRAG-SZLICHTYNG A., WORTH Andrew
core   +1 more source

Use of Clotrimazole in Finfish Aquaculture: Mechanistic Insights, Limitations, and Future Directions for Antifungal Therapy

Animal Research and One Health, EarlyView.
This review critically evaluates clotrimazole as a potential antifungal for finfish aquaculture, highlighting strong mechanistic and in vitro efficacy against aquatic mycoses alongside major gaps in in vivo evidence, toxicokinetics, residue safety, and environmental risk, outlining priorities for responsible therapeutic development and regulatory ...
Arya Sen, Debashri Mondal, Thangapalam Jawahar Abraham   +2 more
wiley   +1 more source