Results 11 to 20 of about 114,431,160 (255)

In Silico 3D Modeling of Binding Activities

, 2016
In silico three-dimensional (3D) molecular modeling tools based upon the receptor/enzyme-ligand docking simulation in protein crystal structures and/or homology modeling of receptors have been reliably used in pharmacological research and development for decades.
MORO, STEFANO, STURLESE, MATTIA, CIANCETTA, ANTONELLA, Floris, Matteo   +3 more
openaire   +5 more sources

Pharmacophore modeling and in silico toxicity assessment of potential anticancer agents from African medicinal plants

Drug Design, Development and Therapy, 2016
Fidele Ntie-Kang,1,2,* Conrad Veranso Simoben,1,2,* Berin Karaman,1 Valery Fuh Ngwa,3 Philip Neville Judson,4 Wolfgang Sippl,1 Luc Meva’a Mbaze5 1Department of Pharmaceutical Chemistry, Martin-Luther University of Halle-Wittenberg, Halle (Saale ...
Ntie-Kang F, Simoben CV, Karaman B, Ngwa VF, Judson PN, Sippl W, Mbaze LM   +6 more
doaj   +1 more source

Multiscale In Silico Modeling of Cartilage Injuries

, 2023
AbstractInjurious loading of the joint can be accompanied by articular cartilage damage and trigger inflammation. However, it is not well-known which mechanism controls further cartilage degradation, ultimately leading to post-traumatic osteoarthritis.
Eskelinen Atte Seppo Aleksi, Esrafilian Amir, Florea Cristina, Orozco Grajales Gustavo Alejandro, Tanska Petri Kalevi, Korhonen Rami Kristian   +5 more
openaire   +3 more sources

In silico experimental modeling of cancer treatment [PDF]

, 2012
In silico experimental modeling of cancer involves combining findings from biological literature with computer-based models of biological systems in order to conduct investigations of hypotheses entirely in the computer laboratory.
Trisilowati, Mallet, Daniel G.
core   +2 more sources

A clinically aligned experimental approach for quantitative characterization of patient-specific cardiovascular models

AIP Advances, 2020
Recent improvements in computational tools opened the possibility of patient-specific modeling to aid clinicians during diagnosis, treatment, and monitoring. One example is the modeling of blood flow for surgical planning, where modeling can help predict
Ana Paula Narata, Fernando Silva de Moura, Fréderic Patat, Alberto Marzo, Ignacio Larrabide, Jean-Marc Gregoire, Cecile Perrault, Charles A. Sennoga, Ayache Bouakaz   +8 more
doaj   +1 more source

In Silico Models for Drug Resistance [PDF]

, 2013
Resistance to drugs that treat infectious disease is a major problem worldwide. The rapid emergence of drug resistance is not well understood. We present two in silico models for the discovery of drug resistance mechanisms and for combating the evolution of resistance, respectively.
Fatumo, S., Adebiyi, Marion O., Adebiyi, Ezekiel   +2 more
openaire   +3 more sources

Identification of Potential COX-2 Inhibitors for the Treatment of Inflammatory Diseases Using Molecular Modeling Approaches

Molecules, 2020
Non-steroidal anti-inflammatory drugs are inhibitors of cyclooxygenase-2 (COX-2) that were developed in order to avoid the side effects of non-selective inhibitors of COX-1. Thus, the present study aims to identify new selective chemical entities for the
Pedro H. F. Araújo, Ryan S. Ramos, Jorddy N. da Cruz, Sebastião G. Silva, Elenilze F. B. Ferreira, Lúcio R. de Lima, Williams J. C. Macêdo, José M. Espejo-Román, Joaquín M. Campos, Cleydson B. R. Santos   +9 more
doaj   +1 more source

In Silico Models for Ecotoxicity of Pharmaceuticals [PDF]

, 2016
Pharmaceuticals and their active metabolites are one of the significantly emerging environmental toxicants. The major routes of entry of pharmaceuticals into the environment are industries, hospitals, or direct disposal of unwanted or expired drugs made by the patient.
Roy, Kunal, Kar, Supratik
openaire   +2 more sources

Peptidomimetic 1-Benzyl-5-methyl-4-(n-octylamino)pyrimidin-2(1H)-one Showed Cardioprotection Effect in a Myocardial Ischemia (MI) Mouse Model

Proceedings, 2019
TLR4, a member of the toll-like receptors (TLRs) family, serves as a pattern recognition receptor in the innate immune response to different microbial pathogens. [...]
Lena Trifonov, Vadim Nudelman, Michael Zhenin, Guy Cohen, Krzysztof Jozwiak, Edward Korshin, Hanoch Senderowitz, Asher Shainberg, Edith Hochhauser, Arie Gruzman   +9 more
doaj   +1 more source

Molecular Modeling Approaches Can Reveal the Molecular Interactions Established between a Biofilm and the Bioactive Compounds of the Essential Oil of Piper divaricatum

Molecules, 2022
Molecular modeling approaches are used in a versatile way to investigate the properties of diverse organic and inorganic structures such as proteins, biomolecules, nanomaterials, functionalized nanoparticles, and membranes. However, more detailed studies
Jorddy Neves Cruz, Mozaniel Santana de Oliveira, Eloisa Helena de Aguiar Andrade, Rafael Rodrigues Lima   +3 more
doaj   +1 more source