DFT mechanistic study of [4+2] cycloaddition reactions of 1-methyl-1H-pyrrole-2,5-dione with furoic acid, anticancer Activity, molecular modeling and ADMET properties of new products from the Norcantharimide family substituted by a carboxylic acid

Surely you are joking, Mr Docking!

(2023) F. Gentile et al.   CHEMICAL SOCIETY REVIEWS

The global and local Reactivity of C,N-diarylnitryle imines in [3+2] cycloaddition processes with trans-β-nitrostyrene according to Molecular Electron Density Theory: A computational study

(2023) Mikołaj Sadowski et al.   Current Chemistry Letters

A molecular electron density theory study of asymmetric Diels–Alder [4 + 2] reaction’s mechanism of furan with three substituted alkynes (5-R substituted-3-(3-(phenylsulfonyl)-propioloyl)-oxazolidin-2-one)

(2023) Tarik Boutadghart et al.   JOURNAL OF MOLECULAR MODELING

Unraveling the sequence of electron flow along the cyclocondensation reaction between ciprofloxacin and thiosemicarbazide through the bonding evolution theory

(2022) Maraf Bake Mbah et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Early and Integrated Palliative Care as Valuable Support in Patients With Metastatic Breast Cancer

(2022) Camelia Rohani   Journal of the National Comprehensive Cancer Network

Fast Prediction of Lipophilicity of Organofluorine Molecules: Deep Learning-Derived Polarity Characters and Experimental Tests

(2022) Qingqing Jia et al.   Journal of Chemical Information and Modeling

Exploration of the mechanism, chemospecificity, regiospecificity and stereoselectivity of the cycloaddition reaction between 9α-hydroxyparthenolide and nitrilimine: MEDT study

(2022) Zenab Ouahdi et al.   THEORETICAL CHEMISTRY ACCOUNTS

Computational investigation of the substituent effect in the [2 + 4] Diels–Alder cycloaddition reactions of HSi ≡Si( para ‐C 6 H 4 X ) with benzene

(2021) Mina Ahraminejad et al.   JOURNAL OF THE CHINESE CHEMICAL SOCIETY

AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings

(2021) Jerome Eberhardt et al.   Journal of Chemical Information and Modeling

Regio- and stereoselectivity of the [3+2] cycloaddition of nitrones with methyl-acetophenone: A DFT investigation

(2021) Mohamed Oussama Zouaghi et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Understanding the Participation of Fluorinated Azomethine Ylides in Carbenoid-Type [3 + 2] Cycloaddition Reactions with Ynal Systems: A Molecular Electron Density Theory Study

(2021) Luis R. Domingo et al.   JOURNAL OF ORGANIC CHEMISTRY

A molecular electron density theory study of the [3 + 2] cycloaddition reaction of nitronic ester with methyl acrylate

(2021) Haydar A. Mohammad-Salim   THEORETICAL CHEMISTRY ACCOUNTS

In silico insights into potential gut microbial modulation of NAD+ metabolism and longevity

(2021) Rahagir Salekeen et al.   JOURNAL OF BIOCHEMICAL AND MOLECULAR TOXICOLOGY

pdCSM-PPI: Using Graph-Based Signatures to Identify Protein–Protein Interaction Inhibitors

(2021) Carlos H. M. Rodrigues et al.   Journal of Chemical Information and Modeling

Quantum chemical predictions of water–octanol partition coefficients applied to the SAMPL6 logP blind challenge

(2020) Michael R. Jones et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Conceptual density functional theory: status, prospects, issues

(2020) Paul Geerlings et al.   THEORETICAL CHEMISTRY ACCOUNTS

A scale of atomic electronegativity in terms of atomic nucleophilicity index

(2020) Hiteshi Tandon et al.   Foundations of Chemistry

Role of the mTOR pathway in liver cancer: from molecular genetics to targeted therapies

(2020) Xinjun Lu et al.   HEPATOLOGY

Anticancer Attributes of Cantharidin: Involved Molecular Mechanisms and Pathways

(2020) Faiza Naz et al.   MOLECULES

Enantioselective Total Synthesis of Andrographolide and 14‐Hydroxy‐Colladonin: Carbonyl Reductive Coupling and trans ‐Decalin Formation by Hydrogen Transfer

(2020) Lin Yang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Antioxidant activity of novel imidazo[2,1-b]thiazole derivatives: Design, synthesis, biological evaluation, molecular docking study and in silico ADME prediction

(2020) Efe Doğukan Dincel et al.   BIOORGANIC CHEMISTRY

Unveiling the mechanism and selectivity of [3+2] cycloaddition reactions of benzonitrile oxide to ethyl trans-cinnamate, ethyl crotonate and trans-2-penten-1-ol through DFT analysis

(2020) Khalid Abbiche et al.   JOURNAL OF MOLECULAR MODELING

Deciphering the Curly Arrow Representation and Electron Flow for the 1,3-Dipolar Rearrangement between Acetonitrile Oxide and (1S,2R,4S)-2-Cyano-7-oxabicyclo[2.2.1]hept-5-en-2-yl Acetate Derivatives

(2020) Abel Idrice Adjieufack et al.   ACS Omega

The latest automated docking technologies for novel drug discovery

(2020) Julio Caballero   Expert Opinion on Drug Discovery

(3 + 2) cycloaddition reaction of 7-isopropylidenebenzonorbornadiene and diazomethane derivatives: A theoretical study

(2020) George Baffour Pipim et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Clinical Studies on Drug‐Drug Interactions Involving Metabolism and Transport: Methodology, Pitfalls and Interpretation

(2019) Aleksi Tornio et al.   CLINICAL PHARMACOLOGY & THERAPEUTICS

Kinetics and Mechanism of the Reactions of Aromatic Nitroso Oxides with Tetracyanoethylene

(2019) R. L. Safiullin et al.   KINETICS AND CATALYSIS

SwissTargetPrediction: updated data and new features for efficient prediction of protein targets of small molecules

(2019) Antoine Daina et al.   NUCLEIC ACIDS RESEARCH

Quantitative Accuracy in Calculating Charge Transfer State Energies in Solvated Molecular Complexes Using a Screened Range Separated Hybrid Functional within a Polarized Continuum Model

(2019) Srijana Bhandari et al.   Journal of Chemical Theory and Computation

Enzymatic Intermolecular Hetero-Diels–Alder Reaction in the Biosynthesis of Tropolonic Sesquiterpenes

(2019) Qibin Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Topological analysis of the electron localisation function (ELF) applied to the electronic structure of oxaziridine: the nature of N-O bond

(2019) Michal Michalski et al.   STRUCTURAL CHEMISTRY

Role of the Blood-Brain Barrier in Central Nervous System Insulin Resistance

(2019) Elizabeth M. Rhea et al.   Frontiers in Neuroscience

Intestinal Permeability and Drug Absorption: Predictive Experimental, Computational and In Vivo Approaches

(2019) David Dahlgren et al.   Pharmaceutics

Quantum chemical studies on the mechanistic aspects of tandem sequential cycloaddition reactions of cyclooctatetraene with ester and nitrones

(2019) Ernest Opoku et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

A New Scale of the Electrophilicity Index Invoking the Force Concept and Its Application in Computing the Internuclear Bond Distance

(2019) H. Tandon et al.   JOURNAL OF STRUCTURAL CHEMISTRY

Diels–Alder Click-Cross-Linked Hydrogels with Increased Reactivity Enable 3D Cell Encapsulation

(2018) Laura J. Smith et al.   BIOMACROMOLECULES

A Molecular Electron Density Theory Study of the Competitiveness of Polar Diels–Alder and Polar Alder-ene Reactions

(2018) Luis R. Domingo et al.   MOLECULES

Chiral Supramolecular U-Shaped Catalysts Induce the Multiselective Diels–Alder Reaction of Propargyl Aldehyde

(2018) Manabu Hatano et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Evaluation of Cytotoxic Potentials of Some Isoindole-1,3-Dione Derivatives on HeLa, C6 and A549 Cancer Cell Lines

(2018) Ayse Tan et al.   Medicinal Chemistry

Computational study of the 1,3-dipolar cycloaddition between methyl 2-trifluorobutynoate and substituted azides in terms of reactivity indices and activation parameters

(2017) Mohammed Salah et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Synthesis, crystal structure, spectroscopic properties and potential anti-cancerous activities of four unsaturated bis-norcantharimides

(2016) Shuang-Shuang Cheng et al.   JOURNAL OF MOLECULAR STRUCTURE

Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity

(2016) Luis Domingo et al.   MOLECULES

A reexamination of the molecular mechanism of the Diels–Alder reaction between tetrafluoroethene and cyclopentadiene

(2016) Radomir Jasiński   Reaction Kinetics Mechanisms and Catalysis

Complementarity of reaction force and electron localization function analyses of asynchronicity in bond formation in Diels–Alder reactions

(2014) Diana Yepes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Diels–Alder reactions of para-benzoquinone nitrogen-derivatives: an experimental and theoretical study

(2014) Marciana P. Uliana et al.   TETRAHEDRON

Industrial Applications of the Diels-Alder Reaction

(2013) Jacques-Alexis Funel et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The furan/maleimide Diels–Alder reaction: A versatile click–unclick tool in macromolecular synthesis

(2012) Alessandro Gandini   PROGRESS IN POLYMER SCIENCE

Understanding the local reactivity in polar organic reactions through electrophilic and nucleophilic Parr functions

(2012) Luis R. Domingo et al.   RSC Advances

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Enzyme-catalysed [4+2] cycloaddition is a key step in the biosynthesis of spinosyn A

(2011) Hak Joong Kim et al.   NATURE