Results 171 to 180 of about 72,918 (293)

Abietic Acid Enhances the Sedative Activity of Diazepam: In vivo Approach along with Receptor Binding Affinity and Molecular Interaction with the GABAergic System

ChemistryOpen, EarlyView.
Abietic acid (AA) reveals potent sedative potential by expressing fast sleeping onset and increased sleeping duration compare to the control group in thiopental sodium induced sleeping mice. The compound also exhibited notable binding affinity (–7.9 kcal/mol) toward GABAA receptors.
Meher Afroz, Rubel Hasan, Mst Muslima Khatun, Mokammel Hossain Tito, Md Shadin, Ranjit Chakma, Mohammed Asiri, Faisal H. Altemani, Abdullah H. Altemani, Md Shimul Bhuia, Muhammad Torequl Islam   +10 more
wiley   +1 more source

A Computational Toxicology Approach to Screen the Hepatotoxic Ingredients in Traditional Chinese Medicines: Polygonum multiflorum Thunb as a Case Study. [PDF]

Biomolecules, 2019
He S, Zhang X, Lu S, Zhu T, Sun G, Sun X.   +5 more
europepmc   +1 more source

Computational Study on Potentially Active Antibacterial Compounds in Secondary Metabolites of Extremophilic Microorganisms

ChemistryOpen, EarlyView.
This study employed density functional theory (DFT) and conceptual DFT (CDFT) to calculate the structures and properties of potential antibacterial compounds derived from 16‐membered lactone ring‐containing secondary metabolites of extremophiles, as well as midecamycin.
Dilong Li, Yanni Wang, Yinhuan Huang, Hui Zhou, Xiaoyun Xia, Wei Huang, Chaojie Wang   +6 more
wiley   +1 more source

Efficiency of pharmaceutical toxicity prediction in computational toxicology. [PDF]

Toxicol Res
Uesawa Y.
europepmc   +1 more source

Computational Toxicology Methods in Chemical Library Design and High-Throughput Screening Hit Validation. [PDF]

Methods Mol Biol, 2018
Hevener KE.
europepmc   +1 more source

Comprehensive Insights into Natural Bioactive Compounds: From Chemical Diversity and Mechanisms to Biotechnological Innovations and Applications

ChemistryOpen, EarlyView.
Natural products derived from plants, animals, fungi, bacteria, and minerals contain diverse bioactive classes such as alkaloids, flavonoids, terpenoids, saponins, tannins, and phenolics. These natural products work through different mechanisms, including ROS inhibition, NF‐κB suppression, and cytokine regulation, and exhibit wide applications across ...
Sajid Ali, Atif Ali Khan Khalil, Muhammad Saeed Akhtar, Adnan Amin, Wajid Zaman   +4 more
wiley   +1 more source

Investigating the link between microplastic exposure (benzyl butyl phthalate) and neurodegenerative diseases using high-performance computational toxicology. [PDF]

Toxicol Res (Camb)
Abdulrahman A.
europepmc   +1 more source

Advancing Computational Toxicology in the Big Data Era by Artificial Intelligence: Data-Driven and Mechanism-Driven Modeling for Chemical Toxicity. [PDF]

Chem Res Toxicol, 2019
Ciallella HL, Zhu H.
europepmc   +1 more source

Disarming the Hsp70–Bim Alliance: Small‐Molecule and Peptidic Disruptors of a Chaperone‐Apoptotic Switch in Cancer

ChemistryOpen, EarlyView.
Targeting a nucleotide‐sensitive groove on Hsp70 that binds the Bim BH3 helix, we integrate structures, biophysics, and SAR from peptides, fragments, and phenalene‐dicarbonitrile “wedges.” These disrupt the Hsp70–Bim complex with sub‐µM cellular engagement and in vivo activity while sparing Hsp90/mortalin.
Emadeldin M. Kamel, Mohammed Al‐zharani, Lina M. Alneghery, Noha A. Ahmed, Faris F. Aba Alkhayl, Al Mokhtar Lamsabhi   +5 more
wiley   +1 more source

Big-data and machine learning to revamp computational toxicology and its use in risk assessment. [PDF]

Toxicol Res (Camb), 2018
Luechtefeld T, Rowlands C, Hartung T.
europepmc   +1 more source