Results 21 to 30 of about 10,682 (198)

Mixed-model QSAR at the glucocorticoid and liver X receptors [PDF]

, 2009
The presence of hormonally active compounds in the biosphere has become a worldwide environmental concern, and measures such as policy acts and regulations try to address the problem, both in Europe and in the United States.
Spreafico, Morena
core   +1 more source

A survey on the characterization and biological activity of isatin derivatives [PDF]

Journal of the Serbian Chemical Society, 2020
The derivatives of isatin have already been known to display a variety of biological activities. Therefore, the studies on their activity and its relation to structure have recently become a popular subject for investigation.
Drmanić Saša Ž., Petrović Predrag, Brkić Dominik R., Marinković Aleksandar D., Nikolić Jasmina B.   +4 more
doaj   +1 more source

3D-QSAR and docking studies of arylmethylamine-based DPP IV inhibitors

Acta Pharmaceutica Sinica B, 2012
The present work was focused on the study of the three-dimensional (3D) structural requirements for the highly potent bioactivity of dipeptidyl peptidase (DPP) IV's inhibitor. At first, molecular dynamic and mechanic (MD/MM) simulations were performed to
Chaoyi Jiang, Shuang Han, Tiegang Chen, Jianzhong Chen   +3 more
doaj   +1 more source

3D- and 2D-QSAR models’ study and molecular docking of novel nitrogen-mustard compounds for osteosarcoma

Frontiers in Molecular Biosciences, 2023
Background: The dipeptide-alkylated nitrogen-mustard compound is a new kind of nitrogen-mustard derivative with a strong anti-tumor activity, which can be used as a potential anti-osteosarcoma chemotherapy drug.Objective: 2D- and 3D-QSAR (structure ...
Wenkun Zhuo, Zheng Lian, Wenzhe Bai, Yanrong Chen, Huanling Xia   +4 more
doaj   +1 more source

3D-QSARpy: Combining variable selection strategies and machine learning techniques to build QSAR models

, 2023
Quantitative Structure-Activity Relationship (QSAR) is a computer-aided technology in the field of medicinal chemistry that seeks to clarify the relationships between molecular structures and their biological activities.
Jéssika de Oliveira Viana (5960501), Euzébio Guimarães Barbosa (9313844), Priscilla Suene de Santana Nogueira Silverio (15475357)   +2 more
core   +1 more source

Estudos de relações estrutura-atividade quantitativas (QSAR) de bis-benzamidinas com atividade antifúngica Quantitative structure-activity relationships (QSAR) studies of bisbenzamidines with antifungal activity

Química Nova, 2010
This paper describes 2D-QSAR and 3D-QSAR studies against Candida albicans and Cryptococcus neofarmans for a set of 20 bisbenzamidines. In the studies of 2D-QSAR with C. albicans it was obtained a correlation between log MIC-1 and lipolo component-Z (r² =
Vera L. de Almeida, Júlio César Dias Lopes, Sheila Rodrigues Oliveira, Claudio L. Donnici, Carlos A. Montanari   +4 more
doaj   +1 more source

6D-QSAR for predicting biological activity of human aldose reductase inhibitors using quasar receptor surface modeling

BMC Chemistry, 2023
The application of QSAR analysis dates back a half-century ago and is currently continuously employed in any rational drug design. The multi-dimensional QSAR modeling can be a promising tool for researchers to develop reliable predictive QSAR models for ...
Babak Sokouti, Maryam Hamzeh-Mivehroud
doaj   +1 more source

Statistical deconvolution of enthalpic energetic contributions to MHC-peptide binding affinity [PDF]

, 2006
Background: MHC Class I molecules present antigenic peptides to cytotoxic T cells, which forms an integral part of the adaptive immune response. Peptides are bound within a groove formed by the MHC heavy chain. Previous approaches to MHC Class I-peptide
Hattotuwagama, C.K., Drew, M.G.B., Moss, David S., Hattotuwagama, C.K., Davies, M.N., Davies, M.N., David S Moss, Drew, M.G.B., Channa K Hattotuwagama, Drew, Michael G.B., Flower, Darren R., Moss, D.S., Matthew N Davies, Hattotuwagama, Channa K., Davies, Matthew N., Michael GB Drew, Darren R Flower, Flower, D.R., Flower, D.R.   +18 more
core   +1 more source

QSAR Modeling on Benzo[<em>c</em>]phenanthridine Analogues as Topoisomerase I Inhibitors and Anti-cancer Agents

Molecules, 2012
Benzo[<em>c</em>]phenanthridine (BCP) derivatives were identified as topoisomerase I (TOP-I) targeting agents with pronounced antitumor activity.
Thi-Ngoc-Phuong Huynh, Thanh-Dao Tran, Quang-Huynh Bui, Khac-Minh Thai   +3 more
doaj   +1 more source

Combretastatin A-4 based thiophene derivatives as antitumor agent: Development of structure activity correlation model using 3D-QSAR, pharmacophore and docking studies

Future Journal of Pharmaceutical Sciences, 2017
The structure and ligand based synergistic approach is being applied to design ligands more correctly. The present report discloses the combination of structure and ligand based tactics i.e., molecular docking, energetic based pharmacophore ...
Vijay K. Patel, Avineesh Singh, Deepak K. Jain, Preeti Patel, Ravichandran Veerasamy, Prabodh C. Sharma, Harish Rajak   +6 more
doaj   +1 more source