AIMC Topic: Protease Inhibitors

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Repurposing potential of FDA-approved and investigational drugs for COVID-19 targeting SARS-CoV-2 spike and main protease and validation by machine learning algorithm.

Chemical biology & drug design Dec 22, 2020
The present study aimed to assess the repurposing potential of existing antiviral drug candidates (FDA-approved and investigational) against SARS-CoV-2 target proteins that facilitates viral entry and replication into the host body. To evaluate molec...
Humans Machine Learning Spike Glycoprotein, Coronavirus Cell Line Cell Survival Drug Repositioning COVID-19 SARS-CoV-2 Molecular Docking Simulation Antiviral Agents Protease Inhibitors Deoxyadenosines Structure-Activity Relationship Viral Matrix Proteins COVID-19 Drug Treatment Binding Sites
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Virtual screening of anti-HIV1 compounds against SARS-CoV-2: machine learning modeling, chemoinformatics and molecular dynamics simulation based analysis.

Scientific reports Nov 23, 2020
COVID-19 caused by the SARS-CoV-2 is a current global challenge and urgent discovery of potential drugs to combat this pandemic is a need of the hour. 3-chymotrypsin-like cysteine protease (3CLpro) enzyme is the vital molecular target against the SAR...
Coronavirus 3C Proteases Infectious bronchitis virus COVID-19 Drug Treatment Protease Inhibitors Cheminformatics Deep Learning Anti-HIV Agents Antiviral Agents Drug Repositioning Molecular Dynamics Simulation Drug Evaluation, Preclinical HIV-1 Humans COVID-19 SARS-CoV-2 Molecular Docking Simulation
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Predictive modeling by deep learning, virtual screening and molecular dynamics study of natural compounds against SARS-CoV-2 main protease.

Journal of biomolecular structure & dynamics Aug 5, 2020
The whole world is facing a great challenging time due to Coronavirus disease (COVID-19) caused by SARS-CoV-2. Globally, more than 14.6 M people have been diagnosed and more than 595 K deaths are reported. Currently, no effective vaccine or drugs are...
Molecular Dynamics Simulation Protease Inhibitors Peptide Hydrolases Humans COVID-19 SARS-CoV-2 Molecular Docking Simulation Deep Learning
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Combined Ensemble Docking and Machine Learning in Identification of Therapeutic Agents with Potential Inhibitory Effect on Human CES1.

Molecules (Basel, Switzerland) Jul 29, 2019
The human carboxylesterase 1 (CES1), responsible for the biotransformation of many diverse therapeutic agents, may contribute to the occurrence of adverse drug reactions and therapeutic failure through drug interactions. The present study is designed...
Humans Machine Learning Enzyme Activation Reproducibility of Results Protease Inhibitors Molecular Docking Simulation ROC Curve Small Molecule Libraries Drug Discovery Molecular Dynamics Simulation Carboxylic Ester Hydrolases Quantitative Structure-Activity Relationship
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Characterization and Identification of Cryptic Biopeptides in (Wangenh K. Koch) Storage Proteins.

BioMed research international Nov 27, 2017
The objective of this research was to identify and characterize the encoded peptides present in nut storage proteins of . It was found, through in silico prediction, proteomic analysis, and MS spectrometry, that bioactive peptides were mainly found i...
Carya Peptides Protease Inhibitors Seeds Antioxidants Nuts Proteomics Seed Storage Proteins Glutens
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QSAR studies of the bioactivity of hepatitis C virus (HCV) NS3/4A protease inhibitors by multiple linear regression (MLR) and support vector machine (SVM).

Bioorganic & medicinal chemistry letters May 3, 2017
In this study, quantitative structure-activity relationship (QSAR) models using various descriptor sets and training/test set selection methods were explored to predict the bioactivity of hepatitis C virus (HCV) NS3/4A protease inhibitors by using a ...
Hepacivirus Linear Models Serine Proteases Quantitative Structure-Activity Relationship Viral Nonstructural Proteins Protease Inhibitors Antiviral Agents Support Vector Machine Dose-Response Relationship, Drug Molecular Structure
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Protease inhibitors in various flours and breads: Effect of fermentation, baking and in vitro digestion on trypsin and chymotrypsin inhibitory activities.

Food chemistry Dec 18, 2016
In this study trypsin (TIA) and chymotrypsin inhibitory (CIA) activities were determined in the extracts of wheat, rye mix, mixed cereals and, whole wheat flours and, breads made with these flours. In addition, effects of fermentation, baking and in ...
Protease Inhibitors Chymotrypsin Secale Bread Triticum Edible Grain Trypsin Fermentation Flour Digestion Cooking
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Protease Inhibitors in View of Peptide Substrate Databases.

Journal of chemical information and modeling Jun 9, 2016
Protease substrate profiling has nowadays almost become a routine task for experimentalists, and the knowledge on protease peptide substrates is easily accessible via the MEROPS database. We present a shape-based virtual screening workflow using vROC...
Small Molecule Libraries Peptide Hydrolases Databases, Pharmaceutical Peptides Machine Learning User-Computer Interface Models, Molecular Drug Evaluation, Preclinical Ligands Protein Conformation Substrate Specificity Protease Inhibitors
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A deep learning model for structure-based bioactivity optimization and its application in the bioactivity optimization of a SARS-CoV-2 main protease inhibitor.

European journal of medicinal chemistry Jul 5, 2025
Bioactivity optimization is a crucial and technical task in the early stages of drug discovery, traditionally carried out through iterative substituent optimization, a process that is often both time-consuming and expensive. To address this challenge...
Humans COVID-19 SARS-CoV-2 Molecular Structure COVID-19 Drug Treatment Protease Inhibitors Drug Discovery Coronavirus 3C Proteases Deep Learning Antiviral Agents Structure-Activity Relationship
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Determination of Novel SARS-CoV-2 Inhibitors by Combination of Machine Learning and Molecular Modeling Methods.

Medicinal chemistry (Shariqah (United Arab Emirates)) Jan 1, 2024
INTRODUCTION: Within the scope of the project, this study aimed to find novel inhibitors by combining computational methods. In order to design inhibitors, it was aimed to produce molecules similar to the RdRp inhibitor drug Favipiravir by using the ...
RNA-Dependent RNA Polymerase Molecular Dynamics Simulation Protease Inhibitors Peptide Hydrolases Artificial Intelligence Machine Learning COVID-19 SARS-CoV-2 Molecular Docking Simulation Humans Antiviral Agents Amides Pyrazines
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