4.6 Article

Synthesis, spectroscopic investigations, topological non-covalent interactions, chemical reactivity, molecular docking and molecular dynamic simulation on piperazine succinate- A potential antimicrobial compound

Related references

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

Vibrational spectroscopic, quantum computational (DFT), reactivity (ELF, LOL and Fukui), molecular docking studies and molecular dynamic simulation on (6-methoxy-2-oxo-2H-chromen-4-yl) methyl morpholine-4-carbodithioate

V. S. Jeba Reeda et al.

Summary: This study optimized the molecular structure of MOCMC using computational molecular modeling methods and conducted various experiments and evaluations, including vibrational spectra and charge transfer. The results provide insights into the bioactivity and antibacterial properties of MOCMC, as well as its interaction with proteins.

JOURNAL OF MOLECULAR LIQUIDS (2023)

Article Chemistry, Physical

Novel series of N -acyl substituted indole based piperazine, thiazole and tetrazoles as potential antibacterial, antifungal, antioxidant and cytotoxic agents, and their docking investigation as potential Mcl-1 inhibitors

S. Jagadeesan et al.

Summary: In this study, indole derivatives condensed with other heterocyclic compounds were synthesized and characterized using various techniques. Some of these derivatives showed good antibacterial, antioxidant, and anticancer activities, and their cytotoxicity against cancer cell lines was also investigated. The active binding ability of these molecules to Mcl-1 was theoretically deduced.

JOURNAL OF MOLECULAR STRUCTURE (2023)

Article Chemistry, Organic

Synthesis, Structural, and Quantum Chemical Spectroscopic, Hydrogen Bonding, and Molecular Docking Investigation of Antifungal Compound Pyrazole-Pyrazolium Picrate

W. Abisha et al.

Summary: This study involved the synthesis and analysis of a novel antifungal compound PPP using various techniques. The structure and properties of the compound were determined, and its stability and reactivity were studied through quantum chemical computations and analysis of multiple interactions. The compound's drug-likeness and biological properties were evaluated, and its efficacy against fungicidal strains was tested.

POLYCYCLIC AROMATIC COMPOUNDS (2023)

Article Biochemistry & Molecular Biology

Hypothetical confirmation for the anti-bacterial compound potassium succinate-succinic acid in comparison with certain succinate derivatives

X. D. Divya Dexlin et al.

Summary: The development of antibacterial medications has been promoted to address antibiotic resistance and the growing problem of severe bacterial infections. This study focuses on using metallic compounds, specifically potassium succinate-succinic acid, for antibiotic delivery to enhance effectiveness. Various analyses were conducted to assess the molecular structure, energy distribution, and stability of the compound. Molecular docking studies suggest antibacterial action, with a low binding energy of -5.3 kcal/mol, making it a potential treatment for bacterial illnesses. The material was found to be stable and bioactive, and its pharmacokinetic properties were assessed using ADMET factors and drug-likeness tests.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2023)

Article Chemistry, Physical

Synthesis, characterization and biological evaluation of novel 2-aminopridinium nicotinate invitro antifungal, insilico ADME and molecular docking studies

W. Abisha et al.

Summary: A prospective anti-fungal compound, 2-amino pyridinium nicotinate (2APNA), was synthesized and characterized. Various analysis methods were used to confirm the molecular structure and evaluate the compound's efficacy against fungicidal strains.

JOURNAL OF MOLECULAR STRUCTURE (2023)

Article Multidisciplinary Sciences

Structural, harmonic force field and vibrational studies of cholinesterase inhibitor tacrine used for treatment of Alzheimer's disease

Tom Sundius et al.

Summary: The structures of different forms of tacrine, a cholinesterase inhibitor used for treating Alzheimer's disease, were evaluated using B3LYP calculations. The structures were optimized in both gas phase and aqueous solution, and their vibrational assignments were determined using scaled harmonic force fields. The experimental and predicted spectra showed good correlation, and the energy values suggested that the hydrochloride forms can exist in both media. The stability order of the different forms was determined, and the solvation energy values were found to be highest for the cationic forms. The structural parameters of one of the hydrochloride forms showed better concordance with experimental observations. Complete vibrational assignments were reported for all forms, providing important information for further research.

HELIYON (2023)

Article Chemistry, Physical

Exploring the antibacterial activity of 1, 2 diaminoethane hexanedionic acid by spectroscopic, electronic, ELF, LOL, RDG analysis and molecular docking studies using DFT method

C. Dabora Vincy et al.

Summary: Diaminoethane hexanedionic acid, selected for its antibacterial property, is extensively used for spectroscopic elucidations and computational aspects. Various methods have been applied to study its molecular structure, vibrational spectra assignments, nonlinear optical properties, electronic transitions, molecular reactivity, etc.

JOURNAL OF MOLECULAR STRUCTURE (2022)

Article Materials Science, Multidisciplinary

Synthesis, crystal structure, DFT, docking and biological activity studies of (NZ,N'Z)-3,3'-(piperazine-1,4-diyl)bis(N-(-4-methyl benzylidene)propane-1-amine)

V Sriraman et al.

Summary: The newly synthesized compound PMP exhibited excellent antibacterial and antioxidant properties, as well as high binding affinity, showing promising anticancer effects in breast cancer cells.

MATERIALS CHEMISTRY AND PHYSICS (2022)

Article Chemistry, Physical

Vibrational spectroscopic characterization and structural investigations of Cepharanthine, a natural alkaloid

Sefa Celik et al.

Summary: Cepharanthine, a natural alkaloid with various pharmacological properties, has been widely used for the treatment of diseases. This study investigated its molecular structure, pharmacological mechanisms, and antiviral properties through molecular docking simulations and interaction studies.

JOURNAL OF MOLECULAR STRUCTURE (2022)

Article Chemistry, Physical

Synthesis, Spectral, Crystal structure, Hirshfeld surface, Computational analysis, and Antimicrobial studies of Ethyl-(E)-4-(2-(2arylidenehydrazinyl)-2-oxoethyl)piperazine-1-carboxylates

M. Rani et al.

Summary: A new series of hydrazones were synthesized and characterized by various spectroscopic and analytical techniques, and their electronic properties were studied using density functional theory. The results showed significant antibacterial and antifungal activities of these hydrazones.

JOURNAL OF MOLECULAR STRUCTURE (2022)

Article Multidisciplinary Sciences

A combined study on structures and vibrational spectra of the antiviral rimantadine using SQMFF and DFT calculations

Maximiliano A. Iramain et al.

Summary: This research conducted a comprehensive study on the structures and vibrational spectra of antiviral rimantadine. The study found that rimantadine has higher solvation energies and different spectral characteristics for different species.

HELIYON (2022)

Article Chemistry, Physical

Synthesis, spectral, structural features, electronic properties, biological activities, computational, wave function properties, and molecular docking studies of (E)-4-(((pentafluorophenyl) methylene) amino)-N-(pyrimidin2-yl)benzenesulfonamide

S. Sowrirajan et al.

Summary: Infrared, Raman, 1HNMR, 13CNMR, and VU-Visible spectroscopy were used to characterize the newly synthesized compound PFDA. The compound exhibited good physicochemical properties and drug-like characteristics, with potential antimicrobial activity against various bacteria and fungi.

JOURNAL OF MOLECULAR STRUCTURE (2022)

Article Chemistry, Physical

Synthesis, NMR, anti-oxidant, anti-cancer activity, Molecular docking, DFT Calculations and in silico ADME analysis of 3'-benzoyl-4'-phenyl-5'-(piperazin-1-ylmethyl)spiro[indoline-3,2'- pyrrolidin ]-2-one derivatives

D. Rajaraman et al.

Summary: A series of novel spirooxindole derivatives were synthesized using a three-component 1,3-dipolar cycloaddition method. The compounds exhibited excellent antioxidant and anticancer activities, and were predicted to have good oral bioavailability.

JOURNAL OF MOLECULAR STRUCTURE (2022)

Article Chemistry, Physical

Synthesis, X-ray, spectroscopy, molecular docking and DFT calculations of (E)-N′-(2,4-dichlorobenzylidene)-5-phenyl-1H-pyrazole-3-carbohydrazide

Khalid Karrouchi et al.

Summary: The newly synthesized pyrazole-3-carbohydrazide derivative E-DPPC was studied using experimental and computational methods to determine its structure and properties. It was found that C2 is more stable in solution, with characteristics of acceptor and donor hydrogen bonds.

JOURNAL OF MOLECULAR STRUCTURE (2021)

Article Chemistry, Physical

Spectroscopic characterization and structural insights of 4,4,4-trifluoro-1-(2-naphthyl)-1,3-butanedione using vibrational, optical, electronic spectra, reduced density gradient and quantum chemical calculations

D. Jaya Reshmi et al.

Summary: The molecule 4,4,4-trifluoro-1-(2-naphthyl)-1,3-butanedione was investigated using experimental and theoretical spectroscopic methodologies. Various properties such as vibrational frequencies, charge delocalization, UV-Visible spectrum, and solvents effects were analyzed. The study also looked into orbital contributions, HOMO and LUMO energies, as well as softness and electrophilicity indices of the molecule. Electron density weak interactions and chemical reactivity sites were identified, and nonlinear optical properties were examined using different techniques.

JOURNAL OF MOLECULAR STRUCTURE (2021)

Article Chemistry, Physical

5-((1H-imidazol-1-yl)methyl)quinolin-8-ol as potential antiviral SARS-CoV-2 candidate: Synthesis, crystal structure, Hirshfeld surface analysis, DFT and molecular docking studies

Dhaybia Douche et al.

Summary: A potential new drug DD1, a chloroquine analogue, has been synthesized and characterized for treating SARS-CoV-2 infections. Experimental and theoretical results show that DD1 has higher solvation energy in aqueous solution compared to DMSO, indicating higher reactivity and potential therapeutic value.

JOURNAL OF MOLECULAR STRUCTURE (2021)

Article Multidisciplinary Sciences

Spectral, NBO, NLO, NCI, aromaticity and charge transfer analyses of anthracene-9,10-dicarboxaldehyde by DFT

J. Jebasingh Kores et al.

Summary: Anthracene-9,10-dicarboxaldehyde (ADCA) is a polynuclear aromatic compound with high stability and local excitation properties, capable of binding to proteins and possessing strong durability.

HELIYON (2021)

Article Chemistry, Physical

Spectroscopic (FT-IR, FT-Raman, UV-Vis) molecular structure, electronic, molecular docking, and thermodynamic investigations of indole-3-carboxylic acid by DFT method

M. Sathish et al.

Summary: The study utilized quantum mechanical calculations to determine the structural and spectroscopic parameters of the Indole-3-carboxylic acid (I3CA) molecule, revealing its antimicrobial and anticancer properties.

JOURNAL OF MOLECULAR STRUCTURE (2021)

Article Chemistry, Multidisciplinary

DFT, anticancer, antioxidant and molecular docking investigations of some ternary Ni(II) complexes with 2-[(E)-[4-(dimethylamino)phenyl]methyleneamino]phenol

Ranjan K. Mohapatra et al.

Summary: The study reported the biological activities of some ternary nickel complexes with a Schiff base, including anti-cancer and antioxidant activities, and analyzed and evaluated them through experimental and computational methods.

CHEMICAL PAPERS (2021)

Article Chemistry, Physical

Theoretical investigation of adsorption effects Ciclopirox drug over CNT(6,6-6) nanotube as factor of drug delivery: a DFT study

Siyamak Shahab et al.

ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY (2020)

Article Biochemistry & Molecular Biology

Lignin/poly(butylene succinate) composites with antioxidant and antibacterial properties for potential biomedical applications

Juan Dominguez-Robles et al.

INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES (2020)

Article Psychiatry

Niclosamide piperazine prevents high-fat diet-induced obesity and diabetic symptoms in mice

Jingjing Guo et al.

EATING AND WEIGHT DISORDERS-STUDIES ON ANOREXIA BULIMIA AND OBESITY (2019)

Article Biochemistry & Molecular Biology

Structural insights into impact of Y134F mutation and discovery of novel fungicidal compounds against CYP51 in Puccinia triticina

Bharati Pandey et al.

JOURNAL OF CELLULAR BIOCHEMISTRY (2018)

Article Chemistry, Medicinal

pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures

Douglas E. V. Pires et al.

JOURNAL OF MEDICINAL CHEMISTRY (2015)

Article Spectroscopy

Quantum chemical computations, vibrational spectroscopic analysis and antimicrobial studies of 2,3-Pyrazinedicarboxylic acid

T. Joselin Beaula et al.

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

Article Biochemistry & Molecular Biology

SwissTargetPrediction: a web server for target prediction of bioactive small molecules

David Gfeller et al.

NUCLEIC ACIDS RESEARCH (2014)

Article Chemistry, Multidisciplinary

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)

Article Chemistry, Multidisciplinary

SwissParam: A Fast Force Field Generation Tool for Small Organic Molecules

Vincent Zoete et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

Article Chemistry, Physical

Density Functional Theory Calculations of the Molecular Force Field of L-Ascorbic Acid, Vitamin C

Laura C. Bichara et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2010)

Article Chemistry, Physical

New dual descriptor for chemical reactivity

C Morell et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2005)

Article Chemistry, Multidisciplinary

Structures of piperazine, piperidine and morpholine

A Parkin et al.

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2004)

Article Chemistry, Analytical

Scaling of ab initio force fields by MOLVIB

T Sundius

VIBRATIONAL SPECTROSCOPY (2002)

Article Chemistry, Physical

Determination of the electron localization function from electron density

V Tsirelson et al.

CHEMICAL PHYSICS LETTERS (2002)

Article Chemistry, Multidisciplinary

Behavior of ylides containing N, O, and C atoms as hydrogen bond accepters

I Rozas et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)

Article Chemistry, Physical

An experimental charge density study of aliphatic dicarboxylic acids

RS Gopalan et al.

JOURNAL OF MOLECULAR STRUCTURE (2000)