Results 181 to 190 of about 2,447,781 (239)

Computational Discovery of Selective Carbonic Anhydrase IX (CA IX) Inhibitors via Pharmacophore Modeling and Molecular Simulations for Cancer Therapy. [PDF]

Int J Mol Sci
Almansour NM.
europepmc   +1 more source

Drug‐coated balloons: From conventional designs to next‐generation innovations in vascular therapy

BMEMat, Volume 4, Issue 3, September 2026.
This review traces the evolution of drug‐coated balloons (DCBs) from conventional designs to next‐generation platforms. We highlight innovations in balloon engineering, coating technologies, and therapeutic agents that enhance localized drug delivery while addressing challenges in efficiency, safety, and biocompatibility for vascular and emerging non ...
Lu Zhang, Jiawei Cui, Jin Wang, Manfred F. Maitz, Rifang Luo, Yunbing Wang   +5 more
wiley   +1 more source

dyphAI dynamic pharmacophore modeling with AI: a tool for efficient screening of new acetylcholinesterase inhibitors. [PDF]

Front Chem
Hayek-Orduz Y, Acevedo-Castro DA, Saldarriaga Escobar JS, Ortiz-Domínguez BE, Villegas-Torres MF, Caicedo PA, Barrera-Ocampo Á, Cortes N, Osorio EH, González Barrios AF.   +9 more
europepmc   +1 more source

Design, Synthesis, and Evaluation of New 1,4‐Naphthoquinone‐1,2,3‐triazoles as Antimalarial Agents

Chemistry &Biodiversity, Volume 23, Issue 9, September 2026.
Compound 9g, a 1,4‐naphthoquinone‐1,2,3‐triazole derivative, exhibited potent activity against P. falciparum 3D7 and in silico analysis revealed strong interactions with 1J3 and 1LDG targets, while MD simulations confirmed the stability of the ligand‐3FGO complex.
Lina Rezainia, Mohammad Hosein Sayahi, Eisa Kaveh Vernousfaderani, Seyedeh Sara Mirfazli, Mohammad Hossein Morshedsolouk, Navid Dastyafteh, Mehdi Nateghpour, Leila Farivar, Mina Saeedi, Haleh Hanifian, Mahdi Mohebali, Seyedeh Mana Shafiee, Gholamreza Hassanpour, Mohammad Mahdavi   +13 more
wiley   +1 more source

Discovery of ROCK2 inhibitors through computational screening of ZINC database: Integrating pharmacophore modeling, molecular docking, and MD simulations. [PDF]

PLoS One
Alanzi AR, Shahat AA, Alhaidhal BA, Aloatibi RM.   +3 more
europepmc   +1 more source

N‐(1H‐Indazolyl) Aryl Sulfonamide Hybrids as Potential Dihydropteroate Synthase Inhibitors: In Vitro Antibacterial Activity Against Escherichia coli and Staphylococcus aureus and Computational Modeling

Chemistry &Biodiversity, Volume 23, Issue 9, September 2026.
Sixteen indazole–sulfonamide hybrids exhibit species‐dependent antibacterial activity against E. coli and S. aureus, with the lead compound displaying an eightfold lower MIC than sulfathiazole against E. coli. Molecular docking against wild‐type and Sul1‐resistant dihydropteroate synthase identifies a candidate retaining binding affinity toward the ...
Romaisaa Boudza, Ferdaous Elandaloussi, Khalid Boujdi, Jaume Segura‐Garcia, Nabil El Brahmi, Saïd El Kazzouli, Ismaïl Moukadiri, Sergi Maicas, Salim Bounou   +8 more
wiley   +1 more source

The 3D pharmacophore modeling to explore new antischistosomal agents among US FDA approved drugs. [PDF]

Future Med Chem
Dobrachinski L, Ferreira LL, Cirino ME, Andrade-de-Siqueira AI, Mafud AC, Mascarenhas YP, Andricopulo AD, de Moraes J.   +7 more
europepmc   +1 more source

Synthesis and Hepatotoxicity Evaluation of Paeonol Clofibrate

Chemistry &Biodiversity, Volume 23, Issue 9, September 2026.
CF‐Paeonol, a molecular hybrid of clofibric acid and paeonol, retains lipid‐lowering activity while producing markedly less hepatic injury than clofibrate (CF) in mice. Its benefits are accompanied by improved bile acid homeostasis, reduced oxidative stress and inflammation, decreased YY1 expression, and increased FXR expression, supporting molecular ...
Haoyu Tu, Ling Ding, Jing Zheng, Yichen Yang, Xin Chen, Yumiao Song, Xinyi Shi, Chuwen Wang, Xinya Xu, Jiping Liu, Yundong Xie   +10 more
wiley   +1 more source

Heterocyclic‐Based Fungicides: Emerging Strategies for Viable Plant Disease Control

Chemistry &Biodiversity, Volume 23, Issue 9, September 2026.
Heterocyclic compounds have attracted considerable attention because of their structural diversity, potent antifungal activity, and ability to interact with multiple fungal targets, offering broad‐spectrum protection against phytopathogens. Synthetic and semisynthetic/part‐natural scaffolds, particularly azole, quinoline, indole, cyclotryptamine, and ...
Sumit Tahlan, Meenakshi Kaira, Sucheta Singh, Hrithik Dey, Kailash C. Pandey   +4 more
wiley   +1 more source

Structure-based pharmacophore modeling for precision inhibition of mutant ESR2 in breast cancer: A systematic computational approach. [PDF]

Cancer Med
Islam S, Amin MA, Rengasamy KRR, Mohiuddin AKM, Mahmud S.   +4 more
europepmc   +1 more source