Results 61 to 70 of about 109,425 (326)

Design of New Quinazoline Derivative as EGFR (Epidermal Growth Factor Receptor) Inhibitor through Molecular Docking and Dynamics Simulation

Indonesian Journal of Chemistry, 2020
Erlotinib, Afatinib, and WZ4002 are quinazoline derivative compounds and classified as first, second, and third-generation EGFR inhibitor. All inhibitors have been given directly to cancer patients for many years but find some resistance.
Herlina Rasyid, Bambang Purwono, Harno Dwi Pranowo   +2 more
doaj   +1 more source

Phenolic-protein interactions: insight from in-silico analyses – a review

Food Production, Processing and Nutrition, 2023
Phenolic compounds are ubiquitous plant secondary metabolites that possess various biological activities and are known to interact with proteins, altering their structure and properties.
Fereidoon Shahidi, Chandrika Sewwandi Dissanayaka   +1 more
doaj   +1 more source

Germacrone derivatives: synthesis, biological activity, molecular docking studies and molecular dynamics simulations

Oncotarget, 2017
Germacrone is one of the major bioactive components in the Curcuma zedoaria oil product, which is extracted from Curcuma zedoaria Roscoe, known as zedoary. The present study designed some novel germacrone derivatives based on combination principles, synthesized these compounds, and investigated their inhibitions on Bel-7402, HepG2, A549 and HeLa cells.
Wu, Jie, Feng, Yu, Han, Chao, Huang, Wu, Shen, Zhibin, Yang, Mengdie, Chen, Weiqiang, Ye, Lianbao   +7 more
openaire   +3 more sources

Expanding Chemical Space of Nucleic Acid Nanoparticles for Tunable Antiviral‐Like Immunomodulatory Responses and Potent Adjuvant Activity

Advanced Functional Materials, EarlyView.
We introduce a nucleic acid nanoparticle (NANP) platform designed to be rrecognized by the human innate immune system in a regulated manner. By changing chemical composition while maintaining constant architectural parameters, we identify key determinants of immunorecognition enabling the rational design of NANPs with tunable immune activation profiles
Martin Panigaj, Hannah S. Newton, Jian Wang, Laxmi Pandey, Yelixza I. Avilla, Phong Nguyen, Morgan Chandler, Justin Halman, Yasmine Radwan, Stephanie Smith, Elijah Edmondson, Simone Difilippantonio, Chelsea Sanders, Bao Tran, Yongmei Zhao, Shaojun Xie, Edward Cedrone, Barry W. Neun, Meni Wanunu, Nikolay V. Dokholyan, Marina A. Dobrovolskaia, Kirill A. Afonin   +21 more
wiley   +1 more source

Study on the Characteristics of Small-Molecule Kinase Inhibitors-Related Drug-Induced Liver Injury

Frontiers in Pharmacology, 2022
Background and Aim: More than half of the small-molecule kinase inhibitors (KIs) induced liver injury clinically. Meanwhile, studies have shown a close relationship between mitochondrial damage and drug-induced liver injury (DILI).
Huiqun Dong, Jia You, Yu Zhao, Danhua Zheng, Yi Zhong, Yi Zhong, Gaozheng Li, Zuquan Weng, Zuquan Weng, Heng Luo, Heng Luo, Heng Luo, Shan Jiang   +12 more
doaj   +1 more source

Identifying Natural Therapeutics against Diabetes via Inhibition of Dipeptidyl Peptidase 4: Molecular Docking and MD Simulation Study [PDF]

, 2022
Mohd Adnan Kausar, Syed Monowar Alam Shahid, Sadaf Anwar, Mohammed Kuddus, Mohammad Kalim Ahmad Khan, Abdullah D Alotaibi, Jamal M. Arif   +6 more
openalex   +1 more source

Homology modeling, molecular docking, and molecular dynamics simulations elucidated α-fetoprotein binding modes [PDF]

BMC Bioinformatics, 2013
An important mechanism of endocrine activity is chemicals entering target cells via transport proteins and then interacting with hormone receptors such as the estrogen receptor (ER). α-Fetoprotein (AFP) is a major transport protein in rodent serum that can bind and sequester estrogens, thus preventing entry to the target cell and where they could ...
Shen, Jie, Zhang, Wenqian, Fang, Hong, Perkins, Roger, Tong, Weida, Hong, Huixiao   +5 more
openaire   +2 more sources

A Smart Bio‐Battery Facilitates Diabetic Bone Defect Repair Via Inducing Macrophage Reprogramming and Synergistically Modulating Bone Remodeling Coupling

Advanced Functional Materials, EarlyView.
This research presents a novel implantable bio‐battery, GF‐OsG, tailored for diabetic bone repair. GF‐OsG generates microcurrents in high‐glucose conditions to enhance vascularization, shift macrophages to the M2 phenotype, and regulate immune responses.
Nanning Lv, Haifu Sun, Wenxiang Tang, Yonggang Li, Zhonglai Qian, Lihui Hong, Chong Chen, Hongye Li, Jiaxiang Bai, Yusen Qiao, Mingming Liu   +10 more
wiley   +1 more source

Mechanistic Insight into the Enzymatic Reduction of Truncated Hemoglobin N of Mycobacterium tuberculosis: role of the CD loop and pre-A Motif in electron cycling [PDF]

, 2014
Background: The HbN of Mycobacterium tuberculosis carries a potent nitric-oxide dioxygenase activity despite lacking a reductase domain. Results: The NADH-ferredoxin reductase system acts as an efficient partner for the reduction of HbN.
Bidon Chanal, Axel, Datta, H., Dikshit, Kanak L., Estrin, Dario Ariel, Hade, Mangesh Dattu, Luque, F. Javier, Marti, Marcelo Adrian, Oliveira, Ana, Parkesh, R., Petruk, Ariel Alcides, Sethi, Deepti, Singh, Sandeep, Thakur, Naveen   +12 more
core   +2 more sources

Studies in molecular modeling, in vitro CDK2 inhibition and antimetastatic activity of some synthetic flavones

Frontiers in Bioscience-Landmark, 2020
Naturally occurring flavonoids have been shown to possess anticancer activity. We have previously shown that certain synthetic flavonoids also exert significant antiproliferative potential in MOLT-4, MCF-7, and HepG2 cell lines. To this end, we evaluated
Ojas S.Wagal, Akshada J. Joshi, Urmila J. Joshi, Heena R. Bhojwani, Khushboo V. Begwani, Harshank A. Dawne, Rajiv P. Gude, Sadhana S. Sathaye, Divya M. Kanchan   +8 more
doaj   +1 more source