Results 61 to 70 of about 551,885 (316)

CELLmicrocosmos - Integrative cell modeling at the  molecular, mesoscopic and functional level [PDF]

, 2012
Sommer B. CELLmicrocosmos - Integrative cell modeling at the  molecular, mesoscopic and functional level. Bielefeld: Bielefeld University; 2012.The modeling of cells is an important application area of Systems Biology.
Sommer, Björn
core   +1 more source

Probing the structural requirements of A-type Aurora kinase inhibitors using 3D-QSAR and molecular docking analysis [PDF]

, 2011
Aurora-A, the most widely studied isoform of Aurora kinase overexpressed aberrantly in a wide variety of tumors, has been implicated in early mitotic entry, degradation of natural tumor suppressor p53 and centrosome maturation and separation; hence ...
Wang, Yong-hua, Xia Wang, Zhang, Hui-xiao, Li, Yan, Wang, Xia, Hui-xiao Zhang, Yan Li, Yong-hua Wang   +7 more
core   +1 more source

Searching for bioactive conformations of drug-like ligands with current force fields: how good are we?

Journal of Cheminformatics, 2017
Drug-like ligands obtained from protein–ligand complexes deposited in the Protein Databank were subjected to conformational searching using various force fields and solvation settings.
Oya Gürsoy, Martin Smieško
doaj   +1 more source

Serum Myonectin Levels Are Positively Associated With Physical Function and Lower Frailty‐Related Limitation in Maintenance Hemodialysis Patients: A Cross‐Sectional Study

Therapeutic Apheresis and Dialysis, EarlyView.
ABSTRACT Background Maintenance hemodialysis (MHD) patients frequently suffer from frailty, characterized by reduced physical function and poor prognosis. Myokines, such as myonectin, secreted by muscle, are emerging regulators of systemic health. This study investigated the relationship between serum myonectin, adipokines (adiponectin, omentin), and ...
Kenichi Kono, Yoshifumi Moriyama, Koji Ohashi, Naoya Otaka, Minako Tatsumi, Toyoaki Murohara, Noriyuki Ouchi, Satoru Oshima   +7 more
wiley   +1 more source

Molecular docking, molecular modeling, and molecular dynamics studies of azaisoflavone as dual COX-2 inhibitors and TP receptor antagonists [PDF]

, 2018
Designed multi-target ligand (DML) is an emerging strategy for the development of new drugs and involves the engagement of multiple targets with the same moiety. In the context of NSAIDs it has been suggested that targeting the thromboxane prostanoid (TP)
Mahapatra, Amarjyoti Das, Datta, Bhaskar, Bhaskar Datta, Yadav, Jitender K., Hadianawala, Murtuza, Murtuza Hadianawala, Amarjyoti Das Mahapatra, Jitender K. Yadav   +7 more
core   +1 more source

Hybrid quantum/classical docking of covalent and non-covalent ligands with Attracting Cavities

Scientific Reports
Ligand–protein docking aims to predict how a ligand binds to a biological macromolecule and is a fundamental technique in structure-based computer-aided drug design.
Mathilde Goullieux, Vincent Zoete, Ute F. Röhrig   +2 more
doaj   +1 more source

Comparative Evaluation of Hemodiafiltration, Hemoperfusion, and Standard Hemodialysis on Efficacy, Inflammatory Control, Dialysis Adequacy, and Safety in End‐Stage Renal Disease: A Prospective Observational Study

Therapeutic Apheresis and Dialysis, EarlyView.
ABSTRACT Background Chronic micro‐inflammation in patients with end‐stage renal disease (ESRD) is a significant driver of cardiovascular complications and diminished quality of life. While standard hemodialysis (SHD) effectively manages small‐molecule clearance, its ability to remove medium‐to‐large uremic toxins—the primary catalysts of systemic ...
Hongwei Zuo, Weisi Dai, Jie Mao, Mei Ye, Xingshan Lu, Xiaocui Zhang   +5 more
wiley   +1 more source

Molecular Dynamics Simulations [PDF]

, 2014
Molecular dynamics has evolved from a niche method mainly applicable to model systems into a cornerstone in molecular biology. It provides us with a powerful toolbox that enables us to follow and understand structure and dynamics with extreme detail ...
Lindahl, Erik,, Erik Lindahl
core   +1 more source

Tetrahydropyrido[4,3-d]pyrimidines as a new active scaffold for human topoisomerase II inhibitors

Scientific Reports
Human topoisomerase II (topoII) is a well-known and validated target for cancer treatment. We previously reported a first set of 6-amino-tetrahydroquinazoline derivatives as novel human topoII inhibitors.
Nicoletta Brindani, Maria Antonietta La Serra, Jose Antonio Ortega, Jose M. Arencibia, Michela Nigro, Sine Mandrup Bertozzi, Andrea Armirotti, Marco Borgogno, Claudia Sissi, Marco De Vivo   +9 more
doaj   +1 more source

Comparing Fragment Binding Poses Prediction Using HSP90 as a Key Study: When Bound Water Makes the Difference

Molecules, 2020
Fragment-Based Drug Discovery (FBDD) approaches have gained popularity not only in industry but also in academic research institutes. However, the computational prediction of the binding mode adopted by fragment-like molecules within a protein binding ...
Giovanni Bolcato, Maicol Bissaro, Mattia Sturlese, Stefano Moro   +3 more
doaj   +1 more source