Structure‐guided Mutagenesis Reveals the Catalytic Residue that Controls the Regiospecificity of C6‐Indole Prenyltransferases
Sign Up to like & getrecommendations! Published in 2023 at "ChemCatChem"
DOI: 10.1002/cctc.202300423
Abstract: Indole is a significant structural moiety and functionalization of the C−H bond in indole‐containing molecules expands their chemical space, and modifies their properties and/or activities. Indole prenyltransferases (IPTs) catalyze the direct regiospecific installation of prenyl… read more here.
Keywords: structure guided; guided mutagenesis; indole prenyltransferases; regiospecificity ... See more keywords
Structure‐guided stabilization of pathogen‐derived peptide‐HLA‐E complexes using non‐natural amino acids conserves native TCR recognition
Sign Up to like & getrecommendations! Published in 2022 at "European Journal of Immunology"
DOI: 10.1002/eji.202149745
Abstract: The nonpolymorphic class Ib molecule, HLA‐E, primarily presents peptides from HLA class Ia leader peptides, providing an inhibitory signal to NK cells via CD94/NKG2 interactions. read more here.
Keywords: derived peptide; stabilization pathogen; peptide hla; pathogen derived ... See more keywords
Discovery of Potent Non-nucleoside Inhibitors of Dengue Viral RNA-Dependent RNA Polymerase from Fragment Screening and Structure-Guided Design.
Sign Up to like & getrecommendations! Published in 2018 at "Advances in experimental medicine and biology"
DOI: 10.1007/978-981-10-8727-1_14
Abstract: Flavivirus NS5 RNA-dependent RNA polymerase (RdRp) is an important drug target. Whilst a number of allosteric inhibitors have been described for Hepatitis C virus RdRp, few have been described for DENV RdRp. In addition, compound… read more here.
Keywords: rna dependent; rna; structure guided; rna polymerase ... See more keywords
Discovery of novel piperidine-substituted indolylarylsulfones as potent HIV NNRTIs via structure-guided scaffold morphing and fragment rearrangement.
Sign Up to like & getrecommendations! Published in 2017 at "European journal of medicinal chemistry"
DOI: 10.1016/j.ejmech.2016.10.009
Abstract: To further explore the chemical space around the entrance channel of HIV-1 reverse transcriptase (RT), a series of novel indolylarylsulfones (IASs) bearing N-substituted piperidine at indole-2-carboxamide were identified as potent HIV NNRTIs by structure-guided scaffold… read more here.
Keywords: scaffold morphing; structure guided; guided scaffold; hiv nnrtis ... See more keywords
Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element
Sign Up to like & getrecommendations! Published in 2018 at "European Journal of Medicinal Chemistry"
DOI: 10.1016/j.ejmech.2018.03.004
Abstract: Abstract There are currently no approved vaccines or small molecule therapeutics available for the prophylaxis or treatment of Middle East Respiratory Syndrome coronavirus (MERS-CoV) infections. MERS-CoV 3CL protease is essential for viral replication; consequently, it… read more here.
Keywords: guided design; structure guided; 3cl protease; mers cov ... See more keywords
Structure guided design of potent indole-based ATX inhibitors bearing hydrazone moiety with tumor suppression effects.
Sign Up to like & getrecommendations! Published in 2020 at "European journal of medicinal chemistry"
DOI: 10.1016/j.ejmech.2020.112456
Abstract: ATX was capable of catalyzing the hydrolysis of LPC to the lipid mediator LPA which attracted considerable attention on the development of potent ATX inhibitors. Herein, driven by the HTS product indole-based lead 1, a… read more here.
Keywords: structure guided; atx inhibitors; moiety; hydrazone moiety ... See more keywords
A structure-guided approach to the prediction of natural image saliency
Sign Up to like & getrecommendations! Published in 2020 at "Neurocomputing"
DOI: 10.1016/j.neucom.2019.09.085
Abstract: Abstract The structure of a scene provides global contextual information in directing gaze and complements local object information in saliency prediction. In this study, we explore how visual attention can be affected by scene structures,… read more here.
Keywords: approach prediction; saliency; structure guided; guided approach ... See more keywords
Discovery of a Potent Thieno[2,3-d]pyrimidine-2,4-dione-Based Protoporphyrinogen IX Oxidase Inhibitor through an In Silico Structure-Guided Optimization Approach.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of agricultural and food chemistry"
DOI: 10.1021/acs.jafc.1c05665
Abstract: A key objective for herbicide research is to develop new compounds with improved bioactivity. Protoporphyrinogen IX oxidase (PPO) is an essential target for herbicide discovery. Here, we report using an in silico structure-guided optimization approach… read more here.
Keywords: thieno pyrimidine; pyrimidine dione; structure guided; guided optimization ... See more keywords
Enhancement of Rebaudioside M Production by Structure-Guided Engineering of Glycosyltransferase UGT76G1.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of agricultural and food chemistry"
DOI: 10.1021/acs.jafc.2c01209
Abstract: Owing to zero-calorie and advanced organoleptic properties similar to sucrose, the plant-derived rebaudioside M (Reb M) has been considered as a next generation sweetener. However, a low content of Reb M in Stevia rebaudiana Bertoni… read more here.
Keywords: ugt76g1 t284s; production; glycosyltransferase; structure guided ... See more keywords
Illuminating a Dark Kinase: Structure-Guided Design, Synthesis, and Evaluation of a Potent Nek1 Inhibitor and Its Effects on the Embryonic Zebrafish Pronephros.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of medicinal chemistry"
DOI: 10.1021/acs.jmedchem.0c02118
Abstract: NIMA-related kinase 1 (Nek1) has lately garnered attention for its widespread function in ciliogenesis, apoptosis, and the DNA-damage response. Despite its involvement in various diseases and its potential as a cancer drug target, no directed… read more here.
Keywords: nek1 inhibitor; kinase; guided design; structure guided ... See more keywords
Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Medicinal Chemistry"
DOI: 10.1021/acs.jmedchem.2c00224
Abstract: The worldwide impact of the ongoing COVID-19 pandemic on public health has made imperative the discovery and development of direct-acting antivirals aimed at targeting viral and/or host targets. SARS-CoV-2 3C-like protease (3CLpro) has emerged as… read more here.
Keywords: structure; guided design; like protease; design ... See more keywords