4.4 Article

Design, Vibrational and Fluorescence Spectroscopic Properties, and Molecular Docking Studies of 3-(5-Bromobenzofuran-3-ylmethyl)-5-(4-methoxyphenyl)-4H-[1,2,4]-triazole by Experimental and Density Functional Theory Methods

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

Synthesis, spectroscopic (FT-IR, FT-Raman, NMR), reactivity (ELF, LOL and Fukui) and docking studies on 3-(2-hydroxy-3-methoxy-phenyl)-1-(3-nitro-phenyl)-propenone by experimental and DFT methods

Shivaraj B. Radder et al.

Summary: The present article presents the synthesis and characterizations of 3-(2-hydroxy-3-methoxy-phenyl) 1 (3-nitro-pheny1)-propenone using experimental techniques and computational methods. The comparison between experimental and theoretical data confirms the accuracy of the computational results and provides a better understanding of the experimental spectra. In addition, the properties of the molecule, including NMR analysis and molecular docking studies, are investigated.

JOURNAL OF MOLECULAR STRUCTURE (2022)

Article Chemistry, Physical

Structural, vibrational, fluorescence spectral features, Hirshfeld surface analysis, docking and drug likeness studies on 4-(2-bromo-4-methyl-phenoxymethyl)-6-methyl-coumarin derivative: Experimental and theoretical studies

Sudhir M. Hiremath et al.

Summary: This study investigates the structural, vibrational, absorption, fluorescence spectral, and chemical reactivity properties of the 4-(2-bromo-4-methyl-phenoxymethyl)-6-methyl-coumarin (4BMPC) molecule. Both experimental and computational methods are used, including molecular docking and drug likeness properties analysis.

JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY (2022)

Article Biochemistry & Molecular Biology

Design and synthesis of novel quinoline/chalcone/1,2,4-triazole hybrids as potent antiproliferative agent targeting EGFR and BRAFV600E kinases

Aliaa M. Mohassab et al.

Summary: A series of new quinoline/chalcone hybrids containing 1,2,4-triazole moiety were designed and synthesized in this study, showing moderate to good activity against various cancer cell lines. Some of these compounds exhibited promising antiproliferative activities and displayed high binding affinities in inhibiting EGFR and BRAF(V600E) kinases.

BIOORGANIC CHEMISTRY (2021)

Article Chemistry, Medicinal

α-Glucosidase and α-amylase inhibition, molecular modeling and pharmacokinetic studies of new quinazolinone-1,2,3-triazole-acetamide derivatives

Ali Yavari et al.

Summary: A new series of compounds with enhanced inhibitory activity against alpha-glucosidase were designed and evaluated, while showing no activity against alpha-amylase. Compound 8a was found to be around 17 times more potent than the standard inhibitor acarbose. In silico pharmacokinetic and toxicity evaluation showed promising results and no cytotoxicity was observed in human normal cells for the most potent compounds.

MEDICINAL CHEMISTRY RESEARCH (2021)

Article Chemistry, Physical

Regioselective synthesis and theoretical calculations of Bis(pyrido[2′,3′:3,4]pyrazolo[1,5-a]pyrimidines) linked to benzofuran units via piperazine spacer: A DFT, MM2, and MMFF94 study

Sherif M. H. Sanad et al.

Summary: This study successfully synthesized a series of novel bis(heterocyclic) derivatives and demonstrated that the regioselectivity of the reaction protocol could be correctly predicted using computational tools.

JOURNAL OF MOLECULAR STRUCTURE (2021)

Article Biochemistry & Molecular Biology

Synthesis, in-vitro evaluation, molecular docking, and kinetic studies of pyridazine-triazole hybrid system as novel α-glucosidase inhibitors

Setareh Moghimi et al.

Summary: This study reported the discovery of pyridazine-based 1,2,3-triazole derivatives as inhibitors of ?-glucosidase, showing significant inhibitory activities against yeast and rat ?-glucosidase enzymes. The most potent compound exhibited IC50 values of 58 and 73 ?M, with hydrophobic and hydrogen bonding interactions playing important roles in the stability of the ligand-enzyme complex. The in-vitro safety against normal cell lines was also evaluated, indicating the potential pharmaceutical value of these compounds.

BIOORGANIC CHEMISTRY (2021)

Article Chemistry, Multidisciplinary

Synthesis, Structural Characterizations, and Quantum Chemical Investigations on 1-(3-Methoxy-phenyl)-3-naphthalen-1-yl-propenone

Prakashgouda G. Patil et al.

Summary: The study synthesized and characterized 1-(3-methoxy-phenyl)-3-naphthalen-1-yl-propenone (MPNP) using experimental techniques and computational methods, and conducted analysis on its optimized structure, vibrational properties, and chemical characteristics.

ACS OMEGA (2021)

Article Multidisciplinary Sciences

Synthesis, spectroscopic (FT-IR, FT-Raman, NMR & UV-Vis), reactive (ELF, LOL, Fukui), drug likeness and molecular docking insights on novel 4-[3-(3-methoxy-phenyl)-3-oxo-propenyl]-benzonitrile by experimental and computational methods

Shivaraj B. Radder et al.

Summary: In this study, spectroscopic analysis was conducted on the synthesized molecule using both experimental and theoretical methods such as FT-IR, FT-Raman, UV-Vis and NMR. Theoretical computations were performed using the DFT method and various analytical techniques to understand the nature and inhibition potency of the molecule.

HELIYON (2021)

Article Chemistry, Medicinal

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

Jerome Eberhardt et al.

Summary: AutoDock Vina is a widely used open-source program for molecular docking with new features such as support for macrocycles and explicit water molecules. The latest version also includes support for AutoDock4.2 scoring function, simultaneous docking of multiple ligands, and a batch mode for docking a large number of ligands. Python bindings have been implemented to facilitate scripting and workflow development.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2021)

Article Chemistry, Physical

Vibrational, electronic and reactivity insight on (5-chloro-benzofuran-3-yl)-acetic acid hydrazide: A Spectroscopic and DFT approach

Sudhir M. Hiremath

Summary: Extensive quantum chemical calculations were conducted to analyze the FT-IR, FT-Raman, and NMR spectra of the 5CBAH molecule. Various properties such as vibrational frequencies, NMR chemical shift values, charge transfer, and reactive sites were investigated, along with thermodynamic properties, non-linear optical properties, and different molecular interactions.

JOURNAL OF MOLECULAR STRUCTURE (2021)

Article Chemistry, Multidisciplinary

Synthesis, DFT Study, Molecular Docking and Drug-Likeness Analysis of the New Hydrazine-1-Carbothioamide, Triazole and Thiadiazole Derivatives: Potential Inhibitors of HSP90

Irfan Capan et al.

Summary: In this research, new 1,2,4-triazole and 2-amino-1,3,4-thiadiazole derivatives were successfully synthesized using microwave-assisted synthesis and conventional methods, with their structures confirmed by various spectroscopic techniques. Subsequent computational analysis revealed the molecules' nonlinear optical properties, providing valuable information for drug development research.

CHEMISTRYSELECT (2021)

Article Chemistry, Physical

Structural, spectroscopic and computational investigations on (4,6-dimethyl-benzofuran-3-yl)-acetic acid hydrazide

Seema S. Khemalapure et al.

JOURNAL OF MOLECULAR STRUCTURE (2020)

Article Spectroscopy

Computational evaluation of the reactivity and pharmaceutical potential of an organic amine: A DFT, molecular dynamics simulations and molecular docking approach

Christina Susan Abraham et al.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2019)

Article Chemistry, Medicinal

Synthesis, anticancer activity and molecular modeling studies of 1,2,4-triazole derivatives as EGFR inhibitors

Hany A. M. El-Sherief et al.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2018)

Article Biochemistry & Molecular Biology

Synthesis of 1H-1,2,3-triazole derivatives as new alpha-glucosidase inhibitors and their molecular docking studies

Satya Kumar Avula et al.

BIOORGANIC CHEMISTRY (2018)

Review Chemistry, Medicinal

The importance of triazole scaffold in the development of anticonvulsant agents

Adile Ayati et al.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2016)

Article Chemistry, Physical

A triazole based fluorescence turn-on sensor for Al(111) and Zn(II) ions

Gao-Feng Bian et al.

JOURNAL OF MOLECULAR STRUCTURE (2016)

Review Biochemistry & Molecular Biology

Triazole: A Promising Antitubercular Agent

Rangappa S. Keri et al.

CHEMICAL BIOLOGY & DRUG DESIGN (2015)

Article Chemistry, Physical

Solvatochromic studies of biologically active iodinated 4-aryloxymethyl coumarins and estimation of dipole moments

U. P. Raghavendra et al.

JOURNAL OF MOLECULAR LIQUIDS (2015)

Article Spectroscopy

Photoluminescence and labelling for microcrack bone of N-salicylidene-3-amino-1,2,4-triazole

Zhi-Xin Li et al.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2015)

Article Chemistry, Physical

Study of dipole moments of some coumarin derivatives

Neetu Pandey et al.

JOURNAL OF MOLECULAR STRUCTURE (2014)

Article Chemistry, Organic

Axial Chirality of 4-Arylpyrazolo[3,4-b]pyridines. Conformational Analysis and Absolute Configuration

Pethaiah Gunasekaran et al.

JOURNAL OF ORGANIC CHEMISTRY (2014)

Review Chemistry, Medicinal

Novel 1H-1,2,3-, 2H-1,2,3-, 1H-1,2,4-and 4H-1,2,4-triazole derivatives: a patent review (2008-2011)

Vitor F. Ferreira et al.

EXPERT OPINION ON THERAPEUTIC PATENTS (2013)

Article Chemistry, Organic

Synthesis and Biological Applications of Triazole Derivatives – A Review

S. Sathish Kumar et al.

MINI-REVIEWS IN ORGANIC CHEMISTRY (2013)

Article Chemistry, Physical

Contents list

Journal of Materials Chemistry A (2013)

Article Spectroscopy

FT-IR, FT-Raman, ab initio and DFT studies, HOMO-LUMO and NBO analysis of 3-amino-5-mercapto-1,2,4-triazole

R. John Xavier et al.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2012)

Review Chemistry, Multidisciplinary

Synthesis of 3,4,5-Trisubstituted-1,2,4-triazoles

Aline Moulin et al.

CHEMICAL REVIEWS (2010)

Article Chemistry, Physical

An evaluation of harmonic vibrational frequency scale factors

Jeffrey P. Merrick et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

Article Spectroscopy

Ab initio and DFT studies of the vibrational spectra of benzofuran and some of its derivatives

V. B. Singh

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2006)

Article Chemistry, Organic

New benzo[b]furans as electroluminescent materials for emitting blue light

AR Hwu et al.

ORGANIC LETTERS (2005)