Results 191 to 200 of about 41,275 (293)

Pharmacophore-based virtual screening, molecular docking, MD simulation, MM-GBSA energy calculation and DFT analysis for the <i>in silico</i> discovery of a SaFtsZ inhibitor. [PDF]

RSC Adv
T S, Dora Babu N, K N A, Shaik S, M S, Thapa S.   +5 more
europepmc   +1 more source

Protein-Protein Interaction Stabilizers from MD Simulation-Derived Pharmacophores. [PDF]

J Chem Inf Model
Ibrahim M, Zacharias M.
europepmc   +1 more source

Quantum Pharmacophore-Based Virtual Screening Enables Prospective Discovery of Chemotype-Diverse Dengue NS5 Inhibitors. [PDF]

J Chem Inf Model
Martinov MN, Van Den Bergh A, Jacoby E, Kirov I, Nashev LG, Herasymenko O, Arrowsmith CH, Slater JW, Grell T, Maksimchuk K, Hack MD, Wu Z, Ohadi D, Borrenberghs D, Van Loock M, Mulakala C, Goethals O.   +16 more
europepmc   +1 more source

ZW4864‐mediated inhibition of the β‐catenin/BCL9/BCL9L complex reveals therapeutic potential in bladder cancer

Molecular Oncology, Volume 20, Issue 9, Page 2296-2322, September 2026.
BCL9 and BCL9L drive bladder cancer progression by enhancing β‐catenin signaling, promoting proliferation, migration, invasion, and organoid growth. Genetic depletion of BCL9(L) suppresses malignant phenotypes, while pharmacological disruption of the β‐catenin/BCL9(L) complex with ZW4864 inhibits canonical Wnt signaling and tumor‐associated cellular ...
Roland Kotolloshi, Mandy Berndt‐Paetz, Eileen Lerner, Gregoire Najjar, Anca Azoitei, Krishna Pal Singh, Shailendra Kumar Gupta, Olaf Wolkenhauer, Cagatay Günes, Otmar Huber, Marc‐Oliver Grimm, Daniel Steinbach   +11 more
wiley   +1 more source

Pharmacophore-Based QSAR Model of Multi Scaffolds as NAMPT Inhibitors & Scaffold Diversity Analysis. [PDF]

Molecules
Lee S, Zheng M, Kim K, Chun KH.
europepmc   +1 more source

Identification of Isoliensinine as a Novel CCR5 Inhibitor for the Prevention of Skeletal Muscle Atrophy Through Virtual Screening and Experimental Validation. [PDF]

Molecules
Qu T, Chen Y, Zhang Y, Wang Y, Li Y, Sun Y.   +5 more
europepmc   +1 more source

Pharmacophore Directed Retrosynthesis Applied to Waixenicin A: Synthesis and Bioactivity of Derivatives Bearing a Minimal Proposed Pharmacophore. [PDF]

Org Lett
Parris MR, Suzuki S, Kiledal SA, Gong XB, Zhang X, Penner R, Sun HS, Feng ZP, Horgen FD, Fleig A, Hull KG, Romo D.   +11 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

Design, synthesis and biological evaluation of a β-galactosidase-activated glycopeptide analogue of somatostatin. [PDF]

RSC Adv
O'Leary CJ, Corbezzolo S, Newton A, Benny A, Scanlan EM, Kolodziejczak K, Monaghan MG, McGouran JF.   +7 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