New Organotin (IV) Compounds Derived from Dehydroacetic Acid and Thiosemicarbazides: Synthesis, Rational Design, Cytotoxic Evaluation, and Molecular Docking Simulation. [PDF]
Bioinorg Chem Appl, 2023 Gómez E +11 more
europepmc +1 more source
, 2019 Filamentous temperature-sensitive protein Z (FtsZ), playing a key role in bacterial cell division, is regarded as a promising target for the design of antimicrobial agent. This study is looking for potential high-efficiency FtsZ inhibitors.
Yinfeng Bao (6115439) +3 more
core +1 more source
Microbial Odorant Detection Guides Drosophila Parasitoids Seeking Hosts in Fermenting Fruits
Advanced Science, EarlyView.Yeast microbes in fermenting fruits attract both host flies and their parasitoid wasps. Female Leptopilina boulardi detect yeast‐emitted ethyl esters via two olfactory receptors, LbouOR167 and LbouOR136. A conserved residue, Leu159, is critical for binding these compounds, enabling female wasps to locate host‐rich habitats.
Yueqi Lu +11 more
wiley +1 more source
Molecular Docking and Molecular Dynamics Simulations of Molnupiravir Against Covid-19
Muş Alparslan Üniversitesi Fen Bilimleri DergisiThe most stable conformation of molnupiravir (C13H19N3O7), which is frequently used in the COVID-19 treatment, was elucidated by the Spartan06 program. Using the CAVER program, the potential active binding sites that belong to the spike glycoprotein, ACE2 receptor, and both the apo and holo forms of the main protease enzyme(Mpro) of COVID-19 were ...
Tugce Sinem Oktemer +4 more
openaire +1 more source
Discovery of a Potent Fluorescence Polarization Probe for Identifying USP1 Allosteric Inhibitors
Advanced Science, EarlyView.This study presents the first ubiquitin‐specific protease 1 (USP1) allosteric fluoroprobe and fluorescence polarization assay, enabling the differentiation of allosteric and catalytic site inhibitors. Further, a novel class of tetrahydroisoquinoline‐based USP1 inhibitors is designed, with compound 14a (USP1 IC50 = 29.9 nM) showing strong selectivity ...
Jiawei Cheng +12 more
wiley +1 more source
Frontiers in PharmacologyHepatocellular carcinoma is a multifaceted and lethal malignancy, ranking third in cancer-related mortality and sixth in worldwide incidence. This study aimed to utilize LCMS-QTOF analysis to identify the phytoconstituents of C.
Poojaben M. Prajapati +6 more
doaj +1 more source
Metal Chelates of Sulfafurazole Azo Dye Derivative: Synthesis, Structure Affirmation, Antimicrobial, Antitumor, DNA Binding, and Molecular Docking Simulation. [PDF]
Bioinorg Chem Appl, 2023 El-Ghamry HA +4 more
europepmc +1 more source
Advanced Science, EarlyView.TarPass provides a rigorous benchmark for target‐aware de novo molecular generation by jointly evaluating protein‐ligand interactions, molecular plausibility, and drug‐likeness on 18 well‐studied targets. Results show that current models often fail to consistently surpass random baseline in target‐specific enrichment, while post hoc multi‐tier virtual ...
Rui Qin +11 more
wiley +1 more source
Homology modeling and molecular docking simulation of martentoxin as a specific inhibitor of the BK channel. [PDF]
Ann Transl Med, 2022 Yang C +7 more
europepmc +1 more source
Discovery and characterizatopn of small molecular weight metallocarboxypeptidase inhibitors
, 2010 Descripció del recurs: el 02 de novembre de 2010Las hidrolasas son enzimas que catalizan la ruptura del enlace amida o peptódico, y por lo tanto son denominadas también proteasas o peptidasas. Las proteasas constituyen cerca del 2 % del genoma humano, lo
Fernández Fleischhauer, Daniel +2 more
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