4.6 Article

Synthesis and investigations of reactive properties, photophysical properties and biological activities of a pyrazole-triazole hybrid molecule

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Organic

Synthesis, molecular docking, in silico ADME, and EGFR kinase inhibitor activity studies of some new benzimidazole derivatives bearing thiosemicarbazide, triazole, and thiadiazole

Ismail Celik et al.

Summary: This study aimed to design and synthesize a series of novel benzimidazole compounds to inhibit EGFR kinase activity, and evaluate their anticancer activity through in vitro experiments. Among the 38 newly synthesized benzimidazole derivatives, compound 12a showed the most active inhibitory activity, inhibiting 68% of EGFR at a concentration of 10μM.

JOURNAL OF HETEROCYCLIC CHEMISTRY (2022)

Article Chemistry, Medicinal

Synthesis, in vitro antiprotozoal activity, molecular docking and molecular dynamics studies of some new monocationic guanidinobenzimidazoles

Fatima Doganc et al.

Summary: A series of monocationic new guanidinobenzimidazole derivatives were synthesized and evaluated for their antiparasitic activity against four parasites in vitro. Two compounds showed promising activity against P. Falciparum, and molecular docking studies were conducted to understand the interactions between DNA minor groove and these compounds. All compounds exhibited theoretical ADME profiles conforming to Lipinski's and Ghose's restrictive rules.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2021)

Article Chemistry, Multidisciplinary

Stability, Aromaticity, and Photophysical Behaviors of Macrocyclic Molecules: A Theoretical Analysis

Wei Wei et al.

FRONTIERS IN CHEMISTRY (2020)

Review Biochemistry & Molecular Biology

Synthesis and Pharmacological Activities of Pyrazole Derivatives: A Review

Khalid Karrouchi et al.

MOLECULES (2018)

Article Biology

Synthesis, biological evaluation and molecular dynamics studies of 1,2,4-triazole clubbed Mannich bases

Vatsal M. Patel et al.

COMPUTATIONAL BIOLOGY AND CHEMISTRY (2018)

Article Biochemistry & Molecular Biology

Evaluating frontier orbital energy and HOMO/LUMO gap with descriptors from density functional reactivity theory

Ying Huang et al.

JOURNAL OF MOLECULAR MODELING (2017)

Article Chemistry, Physical

1,2,4-triazole derivative with Schiff base; thiol-thione tautomerism, DFT study and antileishmanial activity

Nevin Suleymanoglu et al.

JOURNAL OF MOLECULAR STRUCTURE (2017)

Article Multidisciplinary Sciences

Structure of human lysosomal acid α-glucosidase-a guide for the treatment of Pompe disease

Veronique Roig-Zamboni et al.

NATURE COMMUNICATIONS (2017)

Article Chemistry, Physical

Chemical and Radiation Stability of Ionic Liquids: A Computational Screening Study

Niranjan V. Ilawe et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2016)

Article Chemistry, Medicinal

Site of Reactivity Models Predict Molecular Reactivity of Diverse Chemicals with Glutathione

Tyler B. Hughes et al.

CHEMICAL RESEARCH IN TOXICOLOGY (2015)

Article Chemistry, Multidisciplinary

Why is the dual descriptor a more accurate local reactivity descriptor than Fukui functions?

Jorge Ignacio Martinez-Araya

JOURNAL OF MATHEMATICAL CHEMISTRY (2015)

Article Chemistry, Medicinal

g_mmpbsa-A GROMACS Tool for High-Throughput MM-PBSA Calculations

Rashmi Kumari et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2014)

Article Chemistry, Physical

State-Dependent Global and Local Electrophilicity of the Aryl Cations

Sergey V. Bondarchuk et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2014)

Article Chemistry, Physical

Comparing Methods for Predicting the Reactive Site of Electrophilic Substitution

Fu Rong et al.

ACTA PHYSICO-CHIMICA SINICA (2014)

Article Chemistry, Multidisciplinary

Synthesis and biological evaluation of novel 1,2,4-triazole containing 1,2,3-thiadiazole derivatives

Yue-Dong Li et al.

CHINESE CHEMICAL LETTERS (2013)

Article Medicine, General & Internal

α-Glucosidase inhibitors and their use in clinical practice

Giuseppe Derosa et al.

ARCHIVES OF MEDICAL SCIENCE (2012)

Article Chemistry, Multidisciplinary

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)

Article Biochemical Research Methods

Quantitative analysis of molecular surface based on improved Marching Tetrahedra algorithm

Tian Lu et al.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2012)

Article Chemistry, Medicinal

Free Energy Calculations by the Molecular Mechanics Poisson-Boltzmann Surface Area Method

Nadine Homeyer et al.

MOLECULAR INFORMATICS (2012)

Article Chemistry, Physical

The quantified NTO analysis for the electronic excitations of molecular many-body systems

Jian-Hao Li et al.

CHEMICAL PHYSICS LETTERS (2011)

Article Chemistry, Medicinal

Inhibition of α-glucosidase and α-amylase by diaryl derivatives of imidazole-thione and 1,2,4-triazole-thiol

Mahmoud Balba et al.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2011)

Article Chemistry, Physical

A Qualitative Index of Spatial Extent in Charge-Transfer Excitations

Tangui Le Bahers et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Chemistry, Physical

The Fukui matrix: a simple approach to the analysis of the Fukui function and its positive character

Patrick Bultinck et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Article Biochemistry & Molecular Biology

Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies

Felipe A. Bulat et al.

JOURNAL OF MOLECULAR MODELING (2010)

Article Chemistry, Multidisciplinary

AutoDock4 and AutoDockTools4: Automated Docking with Selective Receptor Flexibility

Garrett M. Morris et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)

Article Chemistry, Physical

Performance of B3LYP density functional methods for a large set of organic molecules

Julian Tirado-Rives et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)

Article Chemistry, Physical

Canonical sampling through velocity rescaling

Giovanni Bussi et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Theoretical support for using the Δf(r) descriptor

Christophe Morell et al.

CHEMICAL PHYSICS LETTERS (2006)

Review Chemistry, Multidisciplinary

Quantum mechanical continuum solvation models

J Tomasi et al.

CHEMICAL REVIEWS (2005)

Article Chemistry, Physical

New dual descriptor for chemical reactivity

C Morell et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2005)

Article Chemistry, Physical

A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

T Yanai et al.

CHEMICAL PHYSICS LETTERS (2004)

Article Chemistry, Multidisciplinary

UCSF chimera - A visualization system for exploratory research and analysis

EF Pettersen et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)

Article Chemistry, Physical

Natural transition orbitals

RL Martin

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Biochemistry & Molecular Biology

Frontier molecular orbital analysis of Cun-O2 reactivity

P Chen et al.

JOURNAL OF INORGANIC BIOCHEMISTRY (2002)

Article Multidisciplinary Sciences

Electrostatics of nanosystems: Application to microtubules and the ribosome

NA Baker et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2001)