Results 51 to 60 of about 7,414 (156)

Intelligent design of artificial biocatalyst for biomedical diseases

Journal of Intelligent Medicine, EarlyView.
This review summarizes recent advances in the intelligent design of artificial biocatalysts for biomedical diseases. By leveraging tailored design strategies, including environment‐responsive engineering and rational/artificial intelligence‐aided optimization, these biocatalysts enable precise modulation of pathological microenvironments and targeted ...
Lijie Zhang, Nan Song, Huanhuan Qiao, Si Sun   +3 more
wiley   +1 more source

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

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, EarlyView.
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

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

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

Pharmacology, Medicinal Chemistry, and Therapeutic Potential of Imidazoline Receptor Ligands

ChemMedChem, Volume 21, Issue 13, 14 July 2026.
Building on the excellent review article by Dardonville and Rozas (2004), this paper summarizes the most representative ligands of imidazoline receptors (IR; I1, I2, and I3) and updates their pharmacological profiles. Although not exhaustive, it provides a solid starting point for understanding the significance of I2 IRs as promising therapeutic ...
Maria‐Eleni Kouridaki, Mercè Pallàs, Carmen Escolano   +2 more
wiley   +1 more source

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

Synthesis of some novel coumarin isoxazol sulfonamide hybrid compounds, 3D-QSAR studies, and antibacterial evaluation

Scientific Reports, 2021
With the progressive and ever-increasing antibacterial resistance pathway, the need for novel antibiotic design becomes critical. Sulfonamides are one of the more effective antibiotics against bacteria.
Sheida Nasr Esfahani, Mohammad Sadegh Damavandi, Parisa Sadeghi, Zahrasadat Nazifi, Azhar Salari-Jazi, Ahmad Reza Massah   +5 more
doaj   +1 more source

Probing Cinnamamides and Benzamides as Anthelmintics: Discovery of Potent Drug‐Like Agents Against Angiostrongylus cantonensis

Chemical Biology &Drug Design, Volume 108, Issue 1, July 2026.
Cynnamoyl benzylpiperazine was identified as drug‐like derivative of cinnarizine with anthelmintic activity against A. cantonensis. In this work, 15 out of 31 derivatives showed improved anthelmintic activity with increased solubility. A SAR study was carried out to determine the molecular features involved in such effect.
Bruna L. Lemes, Mariana A. Siegl‐Breno, Marina T. Varela, Flavia B. Lopes, Mikaelly K. Silva‐Nunes, Thaiane D. Santos, Lucas Fukui‐Silva, Daniel B. Roquini, Vinicius G. Maltarollo, Josué de Moraes, João Paulo S. Fernandes   +10 more
wiley   +1 more source

Digital twins to accelerate target identification and drug development for immune‐mediated disorders

FEBS Open Bio, Volume 16, Issue 6, Page 1048-1059, June 2026.
Digital twins integrate patient‐derived molecular and clinical data into personalised computational models that simulate disease mechanisms. They enable rapid identification and validation of therapeutic targets, prediction of drug responses, and prioritisation of candidate interventions.
Anna Niarakis, Philippe Moingeon
wiley   +1 more source