Results 61 to 70 of about 1,444,758 (235)

Pharmacophore modeling and 3D quantitative structure-activity relationship analysis of febrifugine analogues as potent antimalarial agent

Journal of Advanced Pharmaceutical Technology & Research, 2013
Febrifugine and its derivatives are effective against Plasmodium falciparum. Using PHASE algorithm, a five-point pharmacophore model with two hydrogen bond acceptor (A), one positively ionizable (P) and two aromatic rings (R), was developed to derive a ...
Debanjan Sen, Tapan Kumar Chatterjee
doaj   +1 more source

Evaluating Thiram‐Induced Embryotoxicity Using Integrated In Silico, In Vitro, and Transcriptomic Approaches

Environmental Toxicology, EarlyView.
ABSTRACT Long‐term exposure to low‐dose food contact materials (FCMs) has raised concerns regarding developmental toxicity. In the present study, we prioritized FCMs with potential developmental toxicity using a weight‐of‐evidence computational model, which predicted 127 chemicals to be of high concern.
Chia‐Chi Ho, Chun‐Wei Tung, B. Linju Yen, Chen‐Yi Weng, Ju‐Hsin Hsu, Ming‐Hsien Tsai, Salim Arrokhman, Pinpin Lin   +7 more
wiley   +1 more source

Three-dimensional quantitative structure activity relationship (QSAR) of cytotoxic active 3,5-diaryl-4,5-dihydropyrazole analogs: a comparative molecular field analysis (CoMFA) revisited study

Chemistry Central Journal, 2012
In vitro antitumor evaluation of the synthesized 46 compounds of 3,5-diaryl-4,5-dihydropyrazoles against EAC cell lines and 3D QSAR study using pharmacophore and Comparative Molecular Field Analysis (CoMFA) methods were described.
Hamad Elgazwy Abdel-Sattar S, Soliman DaliaH S, Atta-Allah Saad R, Ibrahim Diaa A   +3 more
doaj   +1 more source

3D-QSAR design of novel antiepileptic sulfamides

Bioorganic & Medicinal Chemistry, 2007
A three-dimensional quantitative structure-activity relationship method, the comparative molecular field analysis (CoMFA), was applied to design new anticonvulsant symmetric sulfamides. The training set (27 structures) was comprised by traditional and new-generation anticonvulsant (AC) ligands that exhibit a potent activity in MES test. Physicochemical
Gavernet, Luciana, Domínguez Cabrera, María Josefina, Bruno Blanch, Luis Enrique, Estiu, Guillermina Lucia   +3 more
openaire   +3 more sources

Artificial intelligence in enzyme catalysis: Emerging trends and applications in biocatalyst engineering

The Canadian Journal of Chemical Engineering, Volume 104, Issue 10, Page 5328-5349, October 2026.
Schematic representation of artificial intelligence approaches in enzyme catalysis, integrating bibliometric analysis, emerging research trends, and machine learning tools for enzyme design, prediction, and industrial biocatalytic applications. Abstract This study systematically explores the applications of artificial intelligence (AI) in enzyme ...
Misael Bessa Sales, Francisco Izaias da Silva Aires, Paulo Gonçalves de Sousa Junior, Calebe Da Rocha Silva, Emanuel Lino Rodrigues, Maria Cristiane Martins de Souza, José C. S. dos Santos   +6 more
wiley   +1 more source

QSAR Model for Predicting Antioxidan Capacity of Some Polyphenolic Antioxidants [PDF]

, 2016
Quantitative structure–activity relationship model (QSAR models) is useful method for predicting antioxidant capacity of a molecule based on some chemical-physics properties.
Milenkovic, Dejan, Filipovic, Milos, Djorovic, Jelena, Jeremic, Svetlana, Markovic, Zoran   +4 more
core  

Three dimensional molecular modeling of the α1a-adrenoceptor. Direct 3D-QSAR modeling of selective antagonists

, 1993
three dimensional molecular modeling of the α1a-adrenoceptor.
M. C. Menziani, F. Fanelli, COCCHI, Marina, FANELLI, Francesca, M. Cocchi, MENZIANI, Maria Cristina, DE BENEDETTI, Pier Giuseppe, P. G. De Benedetti   +7 more
core   +1 more source

Bio‐guided fractionation of (9Z )‐5,8,11‐trihydroxyoctadec‐9‐enoic acid from Abelmoschus sagittifolius root as a potent α‐glucosidase inhibitor: An integrated in vitro and in silico study

Journal of the Science of Food and Agriculture, Volume 106, Issue 13, Page 7735-7746, October 2026.
Abstract BACKGROUND Abelmoschus sagittifolius stands out as a valuable medicinal source for developing functional food targeting type 2 diabetes. This study investigated the α‐glucosidase inhibitory potential of an active fraction obtained from A. sagittifolius roots (ASR), enriched in (9Z)‐5,8,11‐trihydroxyoctadec‐9‐enoic acid (OA), using both enzyme ...
Nguyen Phuong Mai, Nguyen Van Quan, Nguyen Dang Duc, Tran Dang Xuan   +3 more
wiley   +1 more source

3D HOP

, 2020
" 3DHOP (3D Heritage Online Presenter) is an open-source software package for the creation of interactive Web presentations of high-resolution 3D models, oriented to the Cultural Heritage field....
Consortium 3D SHS Team
core  

QSAR-3D/CoMFA em compostos imídicos com atividade antinociceptiva

Química Nova, 2013
Imide compounds have shown biological activity. These compounds can be easily synthesized with good yields. The objective of this paper was the rational planning of imides and sulfonamides with antinociceptive activity using the 3D-QSAR/CoMFA approach ...
Maria Elena Walter, Vera Lúcia Almeida, Ricardo José Nunes   +2 more
doaj   +1 more source