Results 41 to 50 of about 1,416,280 (277)

Attractive and repulsive residue fragments at the interface of SARS-CoV-2 and hACE2

Scientific Reports, 2021
The initial stages of SARS-CoV-2 coronavirus attachment to human cells are mediated by non-covalent interactions of viral spike (S) protein receptor binding domains (S-RBD) with human ACE2 receptors (hACE2).
Jorge H. Rodriguez
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Creating MHC-restricted neoantigens with covalent inhibitors that can be targeted by immune therapy

Cancer Discovery, 2022
Intracellular oncoproteins can be inhibited with targeted therapy, but responses are not durable. Immune therapies can be curative, but most oncogene-driven tumors are unresponsive to these agents.
T. Hattori, L. Maso, Kiyomi Y. Araki, A. Koide, James Hayman, P. Akkapeddi, I. Bang, B. Neel, S. Koide   +8 more
semanticscholar   +1 more source

A Critical Study on Acylating and Covalent Reversible Fragment Inhibitors of SARS‐CoV‐2 Main Protease Targeting the S1 Site with Pyridine

ChemMedChem, 2023
SARS coronavirus main proteases (3CL proteases) have been validated as pharmacological targets for the treatment of coronavirus infections. Current inhibitors of SARS main protease, including the clinically admitted drug nirmatrelvir are peptidomimetics ...
Rebekka Wamser, Szymon Pach, Christoph Arkona, Morris Baumgardt, Umer Aziz, A. Hocke, Gerhard Wolber, J. Rademann   +7 more
semanticscholar   +1 more source

Importance of the Proximity and Orientation of Ligand-Linkage to the Design of Cinnamate-GW9662 Hybrid Compounds as Covalent PPARγ Agonists

Molecules, 2019
Covalent agonists of PPARγ cause unique receptor conformational changes and behave as selective PPARγ modulators, whereas there are few covalent agonists other than endogenous unsaturated fatty acids metabolites.
Yuki Utsugi, Hirona Kobuchi, Yukio Kawamura, Ahmed Salahelden Aboelhamd Atito, Masaya Nagao, Hiroko Isoda, Yusaku Miyamae   +6 more
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Acrylamide fragment inhibitors that induce unprecedented conformational distortions in enterovirus 71 3C and SARS-CoV-2 main protease

Acta Pharmaceutica Sinica B, 2022
RNA viruses are critically dependent upon virally encoded proteases to cleave the viral polyproteins into functional proteins. Many of these proteases exhibit a similar fold and contain an essential catalytic cysteine, offering the opportunity to inhibit
Bo Qin, Gregory B. Craven, Pengjiao Hou, Julian Chesti, Xinran Lu, Emma S. Child, Rhodri M.L. Morgan, Wenchao Niu, Lina Zhao, Alan Armstrong, David J. Mann, Sheng Cui   +11 more
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The stability of covalent dative bond significantly increases with increasing solvent polarity

Nature Communications, 2022
It is generally expected that a solvent has only marginal effect on the stability of a covalent bond. In this work, we present a combined computational and experimental study showing a surprising stabilization of the covalent/dative bond in Me3NBH3 ...
Rabindranath Lo, Debashree Manna, M. Lamanec, M. Dračínský, P. Bouř, Tao Wu, G. Bastien, Jiří Kaleta, V. M. Miriyala, V. Špirko, Anna Mašínová, D. Nachtigallová, P. Hobza   +12 more
semanticscholar   +1 more source

Exploring Covalent Docking Mechanisms of Boron-Based Inhibitors to Class A, C and D β-Lactamases Using Time-dependent Hybrid QM/MM Simulations

Frontiers in Molecular Biosciences, 2021
Recently, molecular covalent docking has been extensively developed to design new classes of inhibitors that form chemical bonds with their biological targets.
Łukasz Charzewski, Krystiana A. Krzyśko, Bogdan Lesyng   +2 more
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Photoredox Heterobimetallic Dual Catalysis Using Engineered Covalent Organic Frameworks

ACS Catalysis, 2021
The functionalization of an imine-based layered covalent organic framework (COF), containing phenanthroline units as ligands, has allowed the obtention of a heterobimetallated material.
Alberto López‐Magano, Borja Ortín-Rubio, I. Imaz, D. Maspoch, J. Alemán, Rubén Mas‐Ballesté   +5 more
semanticscholar   +1 more source

Covalent inhibitors of bacterial peptidoglycan biosynthesis enzyme MurA with chloroacetamide warhead.

European journal of medicinal chemistry, 2022
MurA (UDP-N-acetylglucosamine enolpyruvyl transferase) catalyzes the first committed step in the cytoplasmic part of peptidoglycan biosynthesis and is a validated target enzyme for antibacterial drug discovery; the inhibitor fosfomycin has been used ...
Katarina Grabrijan, M. Hrast, M. Proj, A. Dolšak, I. Zdovc, T. Imre, L. Petri, Péter Ábrányi‐Balogh, G. Keserű, S. Gobec   +9 more
semanticscholar   +1 more source

Decomposing compounds enables reconstruction of interaction fingerprints for structure-based drug screening

Journal of Cheminformatics, 2022
Background Structure-based drug repositioning has emerged as a promising alternative to conventional drug development. Regardless of the many success stories reported over the past years and the novel breakthroughs on the AI-based system AlphaFold for ...
Melissa F. Adasme, Sarah Naomi Bolz, Ali Al-Fatlawi, Michael Schroeder   +3 more
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