Results 111 to 120 of about 9,484 (238)

Ligand‑Based Virtual Screening Discovery of Thienopyrimidinone Derivatives as Allosteric nSMase2 Modulators and Antivirals Against West Nile Virus

ChemMedChem, Volume 21, Issue 16, 27 August 2026.
Ligand‐based virtual screening of over five million compounds identifies a thienopyrimidinone hit as a novel allosteric nSMase2 modulator. Structure‐guided optimisation improves inhibitory potency and delivers derivatives with antiviral activity against West Nile virus, expanding the chemical space of nSMase2 inhibitors and supporting host‐directed ...
Hadrián Álvarez‐Fernández, Patricia Mingo‐Casas, Ana‐Belén Blázquez, Flavia Caridi, Miguel A. Martín‐Acebes, María‐Jesús Pérez‐Pérez, Eva‐María Priego   +6 more
wiley   +1 more source

Association of mating-type with mycelium growth rate and genetic variability of Fusarium culmorum

Open Life Sciences, 2013
Irzykowska Lidia, Bocianowski Jan, Baturo-Cieśniewska Anna   +2 more
doaj   +1 more source

Underexplored Ligand‐Binding Features of FabI From Staphylococcus aureus and Escherichia coli: A Comparative Pharmacophoric Modeling and Surface Mapping Approach

ChemMedChem, Volume 21, Issue 15, 14 August 2026.
Antimicrobial resistance highlights the urgent need for novel FabI inhibitors. Using an integrated computational approach combining ConPhar pharmacophore modeling, FTMap surface mapping, and PLIP interaction profiling across experimental structures and structures from MD simulations, we identified a conserved binding core (Y156/Y157, A95) and ...
Pedro Tenório T. F. Leite, Lucas H. S. Ocarino, Gabriel C. Veríssimo, Philipe O. Fernandes, Dara Fernanda Pereira, Fernanda Kelly M. e Oliveira, Alberto Marbán‐González, José L. Medina‐Franco, Mateus Sá M. Serafim, Thales Kronenberger, Vinícius G. Maltarollo   +10 more
wiley   +1 more source

Deconstruction of Aspartic Protease Inhibitors Enables Fragment‐Based Discovery of Plasmepsin V Inhibitors

ChemMedChem, Volume 21, Issue 15, 14 August 2026.
A structure‐informed, fragment‐based approach was used to identify non‐peptidomimetic inhibitors of plasmepsin V. Pyrrolidine, piperidine, and piperazine containing fragments showed activity in a FRET assay. The optimization of the pyrrolidine scaffold resulted in N‐sulfonamide analogs with potency up to ~10 µM, establishing a promising scaffold for ...
Marija Skvorcova, Laura Ruduša, Diana Zelencova‐Gopejenko, Aigars Jirgensons, Raitis Bobrovs   +4 more
wiley   +1 more source

Diffusion‐Based Generative Model With Scaffold‐Hopping Strategy Yields Highly Potent Bioactive Molecules

Advanced Science, Volume 13, Issue 44, 7 August 2026.
SMarT‐Diff introduces a multi‐objective generative paradigm that integrates scaffold hopping with structure‐aware scoring to enable controlled exploration beyond the training distribution. The framework consistently balances drug‐likeness, synthesizes accessibility and bioactivity, yielding chemically diverse candidates with enhanced properties.
Yuwei Yang, Xiaoqing Gong, Shukai Gu, Jing Li, Bo Liu, Yanan Tian, Qianqian Zhang, Xiaojun Yao, Huanxiang Liu   +8 more
wiley   +1 more source

In Vitro Antidiabetic Evaluation and Phytochemical Characterization of Sapindus mukorossi Fruit Pericarp Extract

Applied Research, Volume 5, Issue 4, August 2026.
Sapindus mukorossi fruit pericarp is a promising source of polar polyphenols and amphiphilic saponins, with the 70% ethanol extract showing the richest phytochemical profile and strongest α‐amylase inhibition. Its solvent‐dependent bioactive composition suggests potential application in managing postprandial hyperglycemia by modulating dietary starch ...
Keisham Subharani Devi, Leishangthem Jetlee Singh, Kongbrailatpam Gayatri Sharma, Thokchom Prasanta Singh   +3 more
wiley   +1 more source

Quantum Phenomena in Molecular and Biological Systems: A Decoherence‐Based Decision Framework With Falsifiable Predictions and a Failure‐Mode Taxonomy

Advanced Physics Research, Volume 5, Issue 8, August 2026.
A physics‐grounded framework based on decoherence timescales (τ_dec vs τ_func), Markovian validity, and falsifiability criteria is applied across molecular systems to distinguish where quantum effects are necessary, marginal, or irrelevant. The analysis integrates quantum chemistry, biological quantum mechanisms, and quantum computing under a unified ...
Sarfaraz K. Niazi
wiley   +1 more source

Phytochemical Composition, In Vitro Antioxidant, Antibacterial, and Antibiofilm Activities of Thymus vulgaris Essential Oil From Tiaret, Algeria

Chemistry &Biodiversity, Volume 23, Issue 8, August 2026.
Thymus vulgaris essential oil (TvEO), largely composed of thymol, showed strong bactericidal activity with Staphylococcus aureus (S. aureus) being most sensitive. TvEO markedly inhibited MRSA biofilm formation and significantly reduced established biofilms. Molecular docking suggests several TvEO components interact with proteins involved in S.
Soumia Dakhouche, Mouna Mnif, Sami Mnif
wiley   +1 more source

Sharply Contrasting Chemotypes Coincide with Aggression and Divergence in Cryptic African Carpenter Ant Populations. [PDF]

J Chem Ecol
Pohl M, Laukamp T, Caspers M, Paczkowski S, Buellesbach J.   +4 more
europepmc   +1 more source

The Antimycobacterial Activity, Toxicity and Chemical Composition of South African Propolis

Chemistry &Biodiversity, Volume 23, Issue 8, August 2026.
This study presents one of the largest geographically diverse propolis collections reported globally, comprising 109 samples sourced from eight provinces across South Africa. The novelty of this work lies in the fact that it presents the first investigation of South African propolis against M. tuberculosis.
Nyiko F. Mzimba, Efficient N. Ncube, Elliasu Y. Salifu, Alvaro Viljoen, Bhavna Gordhan, Bavesh Kana, Sandy van Vuuren   +6 more
wiley   +1 more source