The Inhibitory Potential of Ferulic Acid Derivatives against the SARS-CoV-2 Main Protease: Molecular Docking, Molecular Dynamics, and ADMET Evaluation

Targeting Omicron and other reported SARS-CoV-2 lineages by Potent inhibitors of Main Protease 3CL Mpro: Molecular Simulation Analysis

(2022) Aamir Saeed et al.   JOURNAL OF INFECTION

Omicron (B.1.1.529) variant of SARS‐CoV‐2: Concerns, challenges, and recent updates

(2022) Ranjan K. Mohapatra et al.   JOURNAL OF MEDICAL VIROLOGY

Molecular Docking and Dynamics Studies to Explore Effective Inhibitory Peptides Against the Spike Receptor Binding Domain of SARS-CoV-2

(2022) Suvro Biswas et al.   Frontiers in Molecular Biosciences

Ferulic Acid From Plant Biomass: A Phytochemical With Promising Antiviral Properties

(2022) Io Antonopoulou et al.   Frontiers in Nutrition

Main protease mutants of SARS-CoV-2 variants remain susceptible to nirmatrelvir

(2022) Sven Ullrich et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Molecular dynamics simulation approach for discovering potential inhibitors against SARS-CoV-2: A structural review

(2022) Shabnam Ghahremanian et al.   JOURNAL OF MOLECULAR LIQUIDS

Comparative Analysis of SARS-CoV-2 Variants of Concern, Including Omicron, Highlights Their Common and Distinctive Amino Acid Substitution Patterns, Especially at the Spike ORF

(2022) Marios Nikolaidis et al.   Viruses-Basel

Insights from a computational analysis of the SARS‐CoV‐2 Omicron variant: Host–pathogen interaction, pathogenicity, and possible drug therapeutics

(2022) Md Sorwer Alam Parvez et al.   Immunity Inflammation and Disease

A molecular modelling approach for identifying antiviral selenium-containing heterocyclic compounds that inhibit the main protease of SARS-CoV-2: an in silico investigation

(2021) Ahmed Rakib et al.   BRIEFINGS IN BIOINFORMATICS

Potential Natural Products Against Respiratory Viruses: A Perspective to Develop Anti-COVID-19 Medicines

(2021) Marzieh Omrani et al.   Frontiers in Pharmacology

Boceprevir, Calpain Inhibitors II and XII, and GC-376 Have Broad-Spectrum Antiviral Activity against Coronaviruses

(2021) Yanmei Hu et al.   ACS Infectious Diseases

Approaches for the enzymatic synthesis of alkyl hydroxycinnamates and applications thereof

(2021) Daniel A. Grajales-Hernández et al.   APPLIED MICROBIOLOGY AND BIOTECHNOLOGY

Identification of potential phytochemicals from Citrus Limon against main protease of SARS-CoV-2: molecular docking, molecular dynamic simulations and quantum computations

(2021) Jishan Khan et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Molecular docking and dynamics study to explore phytochemical ligand molecules against the main protease of SARS-CoV-2 from extensive phytochemical datasets

(2021) Shafi Mahmud et al.   Expert Review of Clinical Pharmacology

Recognition of Divergent Viral Substrates by the SARS-CoV-2 Main Protease

(2021) Elizabeth A. MacDonald et al.   ACS Infectious Diseases

Recent Advances in Biological Activity, New Formulations and Prodrugs of Ferulic Acid

(2021) Monika Stompor-Gorący et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Identification of Berbamine, Oxyacanthine and Rutin from Berberis asiatica as anti-SARS-CoV-2 compounds: An in silico study

(2021) Tanuja Joshi et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Ferulic acid: A review of its pharmacology, pharmacokinetics and derivatives

(2021) Dan Li et al.   LIFE SCIENCES

Pimenta dioica (L.) Merr. Bioactive Constituents Exert Anti-SARS-CoV-2 and Anti-Inflammatory Activities: Molecular Docking and Dynamics, In Vitro, and In Vivo Studies

(2021) Heba A. El Gizawy et al.   MOLECULES

Design, synthesis, anti-TMV activity, and preliminary mechanism of cinnamic acid derivatives containing dithioacetal moiety

(2020) Yanju Wang et al.   PESTICIDE BIOCHEMISTRY AND PHYSIOLOGY

Virtual screening of immunomodulatory medicinal compounds as promising anti-SARS-COV-2 inhibitors

(2020) Saad Salman et al.   Future Virology

Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors

(2020) Zhenming Jin et al.   NATURE

Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved α-ketoamide inhibitors

(2020) Linlin Zhang et al.   SCIENCE

In-Silico approach for identification of effective and stable inhibitors for COVID-19 main protease (Mpro) from flavonoid based phytochemical constituents of Calendula officinalis

(2020) Pratik Das et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Structural plasticity of SARS-CoV-2 3CL Mpro active site cavity revealed by room temperature X-ray crystallography

(2020) Daniel W. Kneller et al.   Nature Communications

Identification of key interactions between SARS-CoV-2 main protease and inhibitor drug candidates

(2020) Ryunosuke Yoshino et al.   Scientific Reports

Design, Synthesis, Antiviral Bioactivity, and Mechanism of the Ferulic Acid Ester-Containing Sulfonamide Moiety

(2020) Xiaoli Ren et al.   ACS Omega

Chitosan-based CLEAs from Aspergillus niger type A feruloyl esterase: high-productivity biocatalyst for alkyl ferulate synthesis

(2020) Daniel Grajales-Hernández et al.   APPLIED MICROBIOLOGY AND BIOTECHNOLOGY

Potential bioactive glycosylated flavonoids as SARS-CoV-2 main protease inhibitors: A molecular docking and simulation studies

(2020) Sabri Ahmed Cherrak et al.   PLoS One

Malleability of the SARS-CoV-2 3CL Mpro active site cavity facilitates binding of clinical antivirals

(2020) Daniel W. Kneller et al.   STRUCTURE

Optimization Rules for SARS-CoV-2 Mpro Antivirals: Ensemble Docking and Exploration of the Coronavirus Protease Active Site

(2020) Shana V. Stoddard et al.   Viruses-Basel

FDA Approval of Remdesivir — A Step in the Right Direction

(2020) Daniel Rubin et al.   NEW ENGLAND JOURNAL OF MEDICINE

N‐Terminomics for the Identification of In Vitro Substrates and Cleavage Site Specificity of the SARS‐CoV‐2 Main Protease

(2020) Tomas Koudelka et al.   PROTEOMICS

Crystallographic structure of wild-type SARS-CoV-2 main protease acyl-enzyme intermediate with physiological C-terminal autoprocessing site

(2020) Jaeyong Lee et al.   Nature Communications

Feruloyl esterases: Biocatalysts to overcome biomass recalcitrance and for the production of bioactive compounds

(2019) Dyoni M. Oliveira et al.   BIORESOURCE TECHNOLOGY

Thermophilic enzyme systems for efficient conversion of lignocellulose to valuable products: structural insights and future perspectives for esterases and oxidative catalysts

(2019) Anthi Karnaouri et al.   BIORESOURCE TECHNOLOGY

Directed evolution of the type C feruloyl esterase from Fusarium oxysporum FoFaeC and molecular docking analysis of its improved variants

(2019) Gabriella Cerullo et al.   New Biotechnology

Evolution of the feruloyl esterase MtFae1a from Myceliophthora thermophila towards improved catalysts for antioxidants synthesis

(2018) Simona Varriale et al.   APPLIED MICROBIOLOGY AND BIOTECHNOLOGY

Type C feruloyl esterase from Aspergillus ochraceus : A butanol specific biocatalyst for the synthesis of hydroxycinnamates in a ternary solvent system

(2018) Evelyn Romero-Borbón et al.   ELECTRONIC JOURNAL OF BIOTECHNOLOGY

Tailoring the specificity of the type C feruloyl esterase FoFaeC from Fusarium oxysporum towards methyl sinapate by rational redesign based on small molecule docking simulations

(2018) Io Antonopoulou et al.   PLoS One

Optimization of enzymatic synthesis of l -arabinose ferulate catalyzed by feruloyl esterases from Myceliophthora thermophila in detergentless microemulsions and assessment of its antioxidant and cytotoxicity activities

(2018) Io Antonopoulou et al.   PROCESS BIOCHEMISTRY

The Synthetic Potential of Fungal Feruloyl Esterases: A Correlation with Current Classification Systems and Predicted Structural Properties

(2018) Io Antonopoulou et al.   Catalysts

Screening of novel feruloyl esterases from Talaromyces wortmannii for the development of efficient and sustainable syntheses of feruloyl derivatives

(2018) Io Antonopoulou et al.   ENZYME AND MICROBIAL TECHNOLOGY

Optimization of Transesterification Reactions with CLEA-Immobilized Feruloyl Esterases from Thermothelomyces thermophila and Talaromyces wortmannii

(2018) Anastasia Zerva et al.   MOLECULES

Developing a High-Temperature Solvent-Free System for Efficient Biocatalysis of Octyl Ferulate

(2018) Shang-Ming Huang et al.   Catalysts

Novel trans-Ferulic Acid Derivatives Containing a Chalcone Moiety as Potential Activator for Plant Resistance Induction

(2017) Xiuhai Gan et al.   JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY

Design, synthesis, antiviral bioactivity and three-dimensional quantitative structure-activity relationship study of novel ferulic acid ester derivatives containing quinazoline moiety

(2017) Zengxue Wu et al.   PEST MANAGEMENT SCIENCE

SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

(2017) Antoine Daina et al.   Scientific Reports

Insights into substrate binding of ferulic acid esterases by arabinose and methyl hydroxycinnamate esters and molecular docking

(2017) Cameron J. Hunt et al.   Scientific Reports

BDDCS, the Rule of 5 and drugability

(2016) Leslie Z. Benet et al.   ADVANCED DRUG DELIVERY REVIEWS

Enzymatic synthesis of bioactive compounds with high potential for cosmeceutical application

(2016) Io Antonopoulou et al.   APPLIED MICROBIOLOGY AND BIOTECHNOLOGY

Enzymatic synthesis of steryl ferulates

(2016) Aline Schär et al.   EUROPEAN JOURNAL OF LIPID SCIENCE AND TECHNOLOGY

Potential New H1N1 Neuraminidase Inhibitors from Ferulic Acid and Vanillin: Molecular Modelling, Synthesis and in Vitro Assay

(2016) Maywan Hariono et al.   Scientific Reports

ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

(2015) James A. Maier et al.   Journal of Chemical Theory and Computation

New ways to boost molecular dynamics simulations

(2015) Elmar Krieger et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

YASARA View—molecular graphics for all devices—from smartphones to workstations

(2014) Elmar Krieger et al.   BIOINFORMATICS

Enhanced transesterification of ethyl ferulate with glycerol for preparing glyceryl diferulate using a lipase in ionic liquids as reaction medium

(2013) Shangde Sun et al.   BIOTECHNOLOGY LETTERS

Synthesis and characteristics of (Hydrogenated) ferulic acid derivatives as potential antiviral agents with insecticidal activity

(2013) Guang-Ying Huang et al.   Chemistry Central Journal

Ferulic acid: Pharmacological and toxicological aspects

(2013) Cesare Mancuso et al.   FOOD AND CHEMICAL TOXICOLOGY

Enzymatic Synthesis of Novel Phenol Acid Rutinosides Using Rutinase and Their Antiviral Activity in Vitro

(2013) Shigeru Katayama et al.   JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY

Synthesis and Antiviral Activity of Hydrogenated Ferulic Acid Derivatives

(2013) Can Cui et al.   Journal of Chemistry

Synthesis of highly water-soluble feruloyl diglycerols by esterification of an Aspergillus niger feruloyl esterase

(2012) Masaki Kikugawa et al.   APPLIED MICROBIOLOGY AND BIOTECHNOLOGY

The influence of lipophilicity in drug discovery and design

(2012) John A Arnott et al.   Expert Opinion on Drug Discovery

Lipase-Catalyzed Synthesis of α-Tocopheryl Ferulate

(2011) Jia-ying Xin et al.   FOOD BIOTECHNOLOGY

Lipase-Catalyzed Esterification of Ferulic Acid with Oleyl Alcohol in Ionic Liquid/Isooctane Binary Systems

(2011) Bilian Chen et al.   JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY

Chemoenzymatic Synthesis of Phytosteryl Ferulates and Evaluation of Their Antioxidant Activity

(2011) Zhuliang Tan et al.   JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY

Optimization of feruloyl esterase-catalyzed synthesis of feruloylated oligosaccharides by response surface methodology

(2011) Jessica Couto et al.   JOURNAL OF MOLECULAR CATALYSIS B-ENZYMATIC

Immobilization of feruloyl esterases in mesoporous materials leads to improved transesterification yield

(2011) Christian Thörn et al.   JOURNAL OF MOLECULAR CATALYSIS B-ENZYMATIC

Continuous Synthesis of Glyceryl Ferulate Using Immobilized Candida antarctica Lipase

(2011) Takemasa Matsuo et al.   Journal of Oleo Science

Regioselective synthesis of feruloylated glycosides using the feruloyl esterases expressed in selected commercial multi-enzymatic preparations as biocatalysts

(2010) Jessica Couto et al.   BIOCATALYSIS AND BIOTRANSFORMATION

Dietary fructooligosaccharides and potential benefits on health

(2010) M. Sabater-Molina et al.   JOURNAL OF PHYSIOLOGY AND BIOCHEMISTRY

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

(2009) Oleg Trott et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Efficient enzymatic preparation of hydroxycinnamates in ionic liquids enhances their antioxidant effect on lipoproteins oxidative modification

(2009) Maria H. Katsoura et al.   New Biotechnology

Cinnamoyl- and hydroxycinnamoyl amides of glaucine and their antioxidative and antiviral activities

(2008) Maya Spasova et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Chemistry, natural sources, dietary intake and pharmacokinetic properties of ferulic acid: A review

(2008) Zhaohui Zhao et al.   FOOD CHEMISTRY

Preparation of multipurpose cross-linked enzyme aggregates and their application to production of alkyl ferulates

(2008) Christina Vafiadi et al.   JOURNAL OF MOLECULAR CATALYSIS B-ENZYMATIC