Indole-containing pharmaceuticals: targets, pharmacological activities, and SAR studies

RSC Medicinal Chemistry, Journal Year: 2024, Volume and Issue: 15(3), P. 788 - 808

Published: Jan. 1, 2024

Over the past few decades indole derived drugs has gained great attention from medicinal chemists. This review provides an overview of all marked containing scaffold and their targets, pharmacological activities SAR studies.

Language: Английский

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Aging alleviates the negative impact of citrus peel polysaccharides on the inhibitory effect of EGCG against α-Amylase

Food Hydrocolloids, Journal Year: 2025, Volume and Issue: unknown, P. 111403 - 111403

Published: April 1, 2025

Language: Английский

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Introducing CRAFT: The Center for Research and Advancement in Fragments and molecular Targets

ACS Medicinal Chemistry Letters, Journal Year: 2024, Volume and Issue: 15(8), P. 1174 - 1177

Published: July 23, 2024

We introduce the Center for Research and Advancement in Fragments Molecular Targets (CRAFT), a pioneering research center established 2021 through collaboration between University of São Paulo (USP) Federal Goiás (UFG). CRAFT integrates fragment-based drug discovery (FBDD), artificial intelligence (AI), structural biology to develop novel therapeutic strategies. have created fragment target libraries utilize AI models streamline process. invite global scientific community collaborate with us addressing neglected diseases, goal enhancing capabilities fostering innovation across Latin America.

Language: Английский

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Mulberrofuran G, a Mulberry Component, Prevents SARS-CoV-2 Infection by Blocking the Interaction between SARS-CoV-2 Spike Protein S1 Receptor-Binding Domain and Human Angiotensin-Converting Enzyme 2 Receptor

Nutrients, Journal Year: 2022, Volume and Issue: 14(19), P. 4170 - 4170

Published: Oct. 7, 2022

Despite the recent development of RNA replication-targeted COVID-19 drugs by global pharmaceutical companies, their prescription in clinical practice is limited certain factors, including drug interaction, reproductive toxicity, and resistance. with multiple targets for SARS-CoV-2 life cycle may lead to a successful reduction resistance as well enhanced therapeutic efficacy, natural products are potential source molecules effects against COVID-19. In this study, we investigated inhibitory efficacy mulberrofuran G (MG), component Morus alba L., also known mulberry, which has been used food traditional medicine, on binding spike S1 receptor-binding domain (RBD) protein angiotensin-converting enzyme 2 (ACE2) receptor, initial stage infection. competitive enzyme-linked immunosorbent assays, MG effectively blocked RBD: ACE2 receptor molecular binding, investigations using BLItz system silico modeling revealed that high affinity both proteins. Finally, confirmed inhibits entry pseudotyped virus isolate into cells, suggesting might be promising candidate preventing cell surface during early

Language: Английский

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Microscale Thermophoresis Analysis of Membrane Proteins

Chemical Science International Journal, Journal Year: 2024, Volume and Issue: 33(2), P. 25 - 45

Published: March 4, 2024

Microscale thermophoresis (MST) is an analytical technique for measuring biomolecular interactions. It based on the physical phenomenon that particles move within temperature gradients, which affected by their size, charge, hydration shell and conformation. The MST sample must contain a fluorescent target molecule used to observe movement of particles, this can be titrated with unlabelled binding partner quantifying interaction. highly sensitive, using relatively small amounts sample, it has no limitations size biomolecule, affinity interaction or composition buffer other components. This makes ideally suited characterising interactions membrane proteins, studied in cell lysates, native membranes, solubilised detergents reconstituted lipids. intrinsic aromatic residues proteins have been as fluorophore (label-free MST) labelled range dyes conjugated (labelled MST). different types had characterised include SARS-CoV-2 spike protein, GPCRs receptors, sensor kinases, ion channels, aquaporins, transport proteins.

Language: Английский

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Learning from COVID-19: How drug hunters can prepare for the next pandemic

Drug Discovery Today, Journal Year: 2023, Volume and Issue: 28(10), P. 103723 - 103723

Published: July 22, 2023

Language: Английский

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Microscale Thermophoresis Analysis of Membrane Proteins

Published: Jan. 5, 2024

Microscale thermophoresis (MST) is an analytical technique for measuring biomolecular interactions. It based on the physical phenomenon that particles move within temperature gradients, which affected by their size, charge, hydration shell and conformation. The MST sample must contain a fluorescent target molecule used to observe movement of particles, this can be titrated with unlabelled binding partner quantifying interaction. highly sensitive, using relatively small amounts sample, it has no limitations size biomolecule, affinity interaction or composition buffer other components. This makes ideally suited characterising interactions membrane proteins, studied in cell lysates, native membranes, solubilised detergents reconstituted lipids. intrinsic aromatic residues proteins have been as fluorophore (label-free MST) labelled range dyes conjugated (labelled MST). different types had characterised include SARS-CoV-2 spike protein, GPCRs receptors, sensor kinases, ion channels, aquaporins, transport proteins.

Language: Английский

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In Silico Molecular Docking Study for Prediction of Binding Affinities to Penicillin Binding Proteins and β-Lactamases of Amino Acids-Cephalexin conjugates

Journal of AL-Farabi for Medical Sciences, Journal Year: 2023, Volume and Issue: 1(1), P. 12 - 12

Published: Jan. 1, 2023

Cephalexin is a first generation cephalosporin with high antibacterial activity against number of microbes. highly sensitive and could be hydrolyzed by almost all β-lactamases. An in silico prediction evaluation study performed to find possibility bringing new life cephalexin, other cephalosporins that are susceptible hydrolysis lactamases. This approach includes an introduction amino acid moiety into cephalexin through amide bond its primary amine group. expected provide steric hindrance protecting the β-lactam ring from being hydrolyzed. In included measurement binding affinity penicillin proteins (PBPs) D-alanyl-D-alanine carboxypeptidases Drug likeness Molinspiration calculations were recorded reliable correlation better stability The newly suggested conjugates best score on PBPs L-Phe-Cephalexin, L-Arg-Cephalexin, L-Tyr-Cephalexin L-Thr-Cephalexin. Two these conjugates, namely, L-Arg-Cephalexin scores carboxypeptidases. Moreover, predicted β-lactamases was recorded. Drug-Likeness parameters have shown L-Cys-Cephalexin, L-Lys-Cephalexin compounds recording highest affinity. conclusion, acid-linked found possess PBPs, β-lactamases, which may encourage synthesis intensive evaluation.

Language: Английский

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Identification of New Modulators and Inhibitors of Palmitoyl-Protein Thioesterase 1 for CLN1 Batten Disease and Cancer

ACS Omega, Journal Year: 2024, Volume and Issue: 9(10), P. 11870 - 11882

Published: Feb. 28, 2024

Palmitoyl-protein thioesterase 1 (PPT1) is an understudied enzyme that gaining attention due to its role in the depalmitoylation of several proteins involved neurodegenerative diseases and cancer. PPT1 overexpressed cancers, specifically cholangiocarcinoma esophageal cancers. Inhibitors lead cell death have been shown enhance killing tumor cells alongside known chemotherapeutics. hence a viable target for anticancer drug development. Furthermore, mutations cause lysosomal storage disorder called infantile neuronal ceroid lipofuscinosis (CLN1 disease). Molecules can inhibit, stabilize, or modulate activity this are needed address these diseases. We used enzymatic assays identify molecules were subsequently tested by using differential scanning fluorimetry microscale thermophoresis. Selected compounds also neuroblastoma lines. The resulting screening data was building machine learning models help select additional testing. discovered two most potent inhibitors reported date, orlistat (IC

Language: Английский

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Deciphering Structural Dynamics of Atherosclerosis Proteins: Insights from Crataegus oxyacantha Phytochemicals that Interceded Functional and Structural Changes in Targeted Atherosclerotic Proteins

ACS Omega, Journal Year: 2024, Volume and Issue: 9(49), P. 48159 - 48172

Published: Nov. 23, 2024

Atherosclerosis (ASC) is characterized by foam cell-mediated plaque formation, vascular endothelial inflammation, and lipidosis the rudimentary cause of cardiovascular diseases. This pre-eminent global factor mortality. etiological paradigm significantly influenced several proteins, where 23 pivotal proteins involved in ASC were meticulously gleaned on basis literature studies. The crux present study was aimed to probe drugability four active phytochemicals from

Language: Английский

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