Covalent docking modelling-based discovery of tripeptidyl epoxyketone proteasome inhibitors composed of aliphatic-heterocycles.
Sign Up to like & getrecommendations! Published in 2019 at "European journal of medicinal chemistry"
DOI: 10.1016/j.ejmech.2018.12.064
Abstract: The potential of specific proteasome inhibitors to act as anti-cancer agents has attracted intensive investigations. The proteasome can be covalently inhibited by epoxyketone derivatives via a two-step reaction. Several computational approaches have been developed to… read more here.
Keywords: docking modelling; proteasome inhibitors; proteasome; covalent docking ... See more keywords
Comparative Evaluation of Covalent Docking Tools
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.8b00228
Abstract: Increased interest in covalent drug discovery led to the development of computer programs predicting binding mode and affinity of covalent inhibitors. Here we compare the performance of six covalent docking tools, AutoDock4, CovDock, FITTED, GOLD,… read more here.
Keywords: covalent docking; covalent; performance; binding mode ... See more keywords
Discovery of Lysine-Targeted eIF4E Inhibitors through Covalent Docking.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.9b10377
Abstract: The eukaryotic translation initiation factor 4E (eIF4E) binds the m7GTP cap structure at the 5'-end of mRNAs, stimulating the translation of proteins implicated in cancer cell growth and metastasis. eIF4E is a notoriously challenging target,… read more here.
Keywords: targeted eif4e; lysine targeted; discovery lysine; lysine ... See more keywords
Insights from integrated covalent docking and molecular dynamics simulations of nirmatrelvir analogs as potential SARS-CoV-2 Mpro inhibitors
Sign Up to like & getrecommendations! Published in 2025 at "Scientific Reports"
DOI: 10.1038/s41598-025-24162-w
Abstract: The COVID-19 epidemic has posed a considerable challenge to the worldwide economy and public health, underscoring the crucial demand for developing effective antiviral medications. The SARS-CoV-2 main protease (Mpro) is a vital enzyme for antiviral… read more here.
Keywords: sars cov; mpro inhibitors; dynamics simulations; nirmatrelvir analogs ... See more keywords
Exploring Covalent Docking Mechanisms of Boron-Based Inhibitors to Class A, C and D β-Lactamases Using Time-dependent Hybrid QM/MM Simulations
Sign Up to like & getrecommendations! Published in 2021 at "Frontiers in Molecular Biosciences"
DOI: 10.3389/fmolb.2021.633181
Abstract: Recently, molecular covalent docking has been extensively developed to design new classes of inhibitors that form chemical bonds with their biological targets. This strategy for the design of such inhibitors, in particular boron-based inhibitors, holds… read more here.
Keywords: covalent docking; covalent; time dependent; boron based ... See more keywords
Molecular determinants of acrylamide neurotoxicity through covalent docking
Sign Up to like & getrecommendations! Published in 2023 at "Frontiers in Pharmacology"
DOI: 10.3389/fphar.2023.1125871
Abstract: Acrylamide (ACR) is formed during food processing by Maillard reaction between sugars and proteins at high temperatures. It is also used in many industries, from water waste treatment to manufacture of paper, fabrics, dyes and… read more here.
Keywords: acrylamide neurotoxicity; determinants acrylamide; molecular determinants; covalent docking ... See more keywords
In Silico Drug Repositioning to Target the SARS-CoV-2 Main Protease as Covalent Inhibitors Employing a Combined Structure-Based Virtual Screening Strategy of Pharmacophore Models and Covalent Docking
Sign Up to like & getrecommendations! Published in 2022 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms23073987
Abstract: The epidemic caused by the SARS-CoV-2 coronavirus, which has spread rapidly throughout the world, requires urgent and effective treatments considering that the appearance of viral variants limits the efficacy of vaccines. The main protease of… read more here.
Keywords: virtual screening; covalent; covalent docking; structure based ... See more keywords
Systematic Studies on the Protocol and Criteria for Selecting a Covalent Docking Tool
Sign Up to like & getrecommendations! Published in 2019 at "Molecules"
DOI: 10.3390/molecules24112183
Abstract: With the resurgence of drugs with covalent binding mechanisms, much attention has been paid to docking methods for the discovery of targeted covalent inhibitors. The existence of many available covalent docking tools has inspired development… read more here.
Keywords: studies protocol; systematic studies; tool; covalent docking ... See more keywords
Covalent Docking to the Active Sites of Thiamine Diphosphate-Dependent Enzymes
Sign Up to like & getrecommendations! Published in 2025 at "Molecules"
DOI: 10.3390/molecules30224427
Abstract: The search for novel low-molecular regulators using molecular docking continues to be crucial for addressing challenges in modern biomedical science. However, the current literature lacks examples of modeling covalent interactions between the ligands being docked… read more here.
Keywords: docking active; active sites; dependent enzymes; covalent docking ... See more keywords