Search Results - "Density Functional Theory"

Drug Repurposing Investigation for Combating Ebola Virus Disease: Database Mining, Docking Calculations, Molecular Dynamics, and Density Functional Theory Study.

Authors: Abdelrahman AHM Mekhemer GAH Sidhom PA et al.

Source: ChemistryOpen [ChemistryOpen] 2025 Dec; Vol. 14 (12), pp. e202500348. Date of Electronic Publication: 2025 Sep 02.

Publication Type: Journal Article

Journal Info: Publisher: Wiley-VCH Verlag Country of Publication: Germany NLM ID: 101594811 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 2191-1363 (Electronic) Linking ISSN: 21911363 NLM ISO Abbreviation: ChemistryOpen Subsets: MEDLINE

MeSH Terms: Drug Repositioning* , Molecular Dynamics Simulation* , Antiviral Agents*/chemistry , Antiviral Agents*/pharmacology , Ebolavirus*/drug effects , Hemorrhagic Fever, Ebola*/drug therapy , Density Functional Theory* , Viral Regulatory and Accessory Proteins*/antagonists & inhibitors , Viral Regulatory and Accessory Proteins*/metabolism, Molecular Docking Simulation ; Humans ; Data Mining

One-Pot Synthesis of Novel β-Carboline-{α-Acylaminoamide}-Bisindole Derivatives: Antibacterial Evaluation, Molecular Docking, and Density Functional Theory Studies.

Authors: Atri AK Khullar L Kumar G et al.

Source: ChemistryOpen [ChemistryOpen] 2025 Dec; Vol. 14 (12), pp. e202500245. Date of Electronic Publication: 2025 Sep 17.

Publication Type: Journal Article

Journal Info: Publisher: Wiley-VCH Verlag Country of Publication: Germany NLM ID: 101594811 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 2191-1363 (Electronic) Linking ISSN: 21911363 NLM ISO Abbreviation: ChemistryOpen Subsets: MEDLINE

MeSH Terms: Anti-Bacterial Agents*/pharmacology , Anti-Bacterial Agents*/chemical synthesis , Anti-Bacterial Agents*/chemistry , Carbolines*/chemistry , Carbolines*/pharmacology , Carbolines*/chemical synthesis , Density Functional Theory* , Indoles*/chemistry , Indoles*/pharmacology , Indoles*/chemical synthesis, Molecular Docking Simulation ; Microbial Sensitivity Tests ; Acinetobacter baumannii/drug effects ; Pseudomonas aeruginosa/drug effects ; DNA Gyrase/metabolism ; DNA Gyrase/chemistry ; Structure-Activity Relationship ; Gram-Negative Bacteria/drug effects ; Gram-Positive Bacteria/drug effects

Towards analytical standards for new psychoactive substances: The contribution of computational chemistry and statistical methods.

Authors: Rodrigues CHP Mariotto LS Mason NJ et al.

Source: Forensic science international [Forensic Sci Int] 2025 Dec; Vol. 377, pp. 112642. Date of Electronic Publication: 2025 Sep 02.

Publication Type: Journal Article; Review

Journal Info: Publisher: Elsevier Science Ireland Country of Publication: Ireland NLM ID: 7902034 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1872-6283 (Electronic) Linking ISSN: 03790738 NLM ISO Abbreviation: Forensic Sci Int Subsets: MEDLINE

MeSH Terms: Psychotropic Drugs*/chemistry , Psychotropic Drugs*/analysis , Density Functional Theory* , Illicit Drugs*/chemistry, Humans ; Spectrophotometry, Infrared ; Artificial Intelligence

Investigations on Antiproliferative Potential of Thiosemicarbazone Zn(II) Complexes: Design, Synthesis, and Density Functional Theory Studies on Structural Parameters.

Authors: Pandey SK Kumar A Gupta SK et al.

Source: ChemMedChem [ChemMedChem] 2025 Nov 28; Vol. 20 (23), pp. e202500545. Date of Electronic Publication: 2025 Oct 16.

Publication Type: Journal Article

Journal Info: Publisher: Wiley-VCH Country of Publication: Germany NLM ID: 101259013 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1860-7187 (Electronic) Linking ISSN: 18607179 NLM ISO Abbreviation: ChemMedChem Subsets: MEDLINE

MeSH Terms: Antineoplastic Agents*/pharmacology , Antineoplastic Agents*/chemical synthesis , Antineoplastic Agents*/chemistry , Thiosemicarbazones*/chemistry , Thiosemicarbazones*/pharmacology , Thiosemicarbazones*/chemical synthesis , Coordination Complexes*/pharmacology , Coordination Complexes*/chemistry , Coordination Complexes*/chemical synthesis , Zinc*/chemistry , Zinc*/pharmacology , Density Functional Theory* , Drug Design*, Humans ; Cell Proliferation/drug effects ; Drug Screening Assays, Antitumor ; Structure-Activity Relationship ; Molecular Structure ; Dose-Response Relationship, Drug ; Cell Line, Tumor ; Apoptosis/drug effects ; Molecular Docking Simulation

Exploring the Anticancer Activity, Molecular Docking and Density Functional Theory Analysis of α-Naphthalene Acetic Acid Derivatives.

Authors: Shah TA Alam A Zainab et al.

Source: Journal of biochemical and molecular toxicology [J Biochem Mol Toxicol] 2025 Nov; Vol. 39 (11), pp. e70582.

Publication Type: Journal Article

Journal Info: Publisher: Wiley Country of Publication: United States NLM ID: 9717231 Publication Model: Print Cited Medium: Internet ISSN: 1099-0461 (Electronic) Linking ISSN: 10956670 NLM ISO Abbreviation: J Biochem Mol Toxicol Subsets: MEDLINE

MeSH Terms: Molecular Docking Simulation* , Antineoplastic Agents*/pharmacology , Antineoplastic Agents*/chemistry , Naphthaleneacetic Acids*/chemistry , Naphthaleneacetic Acids*/pharmacology , Density Functional Theory* , Naphthalenes*/chemistry , Naphthalenes*/pharmacology, Humans ; HEK293 Cells ; Cell Line, Tumor

DFT investigation of metal coordination and reactivity in minimal metalloenzyme models.

Authors: Kumar R Kim Y Choi JM

Source: Journal of inorganic biochemistry [J Inorg Biochem] 2025 Nov; Vol. 272, pp. 113018. Date of Electronic Publication: 2025 Jul 31.

Publication Type: Journal Article

Journal Info: Publisher: Elsevier Country of Publication: United States NLM ID: 7905788 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-3344 (Electronic) Linking ISSN: 01620134 NLM ISO Abbreviation: J Inorg Biochem Subsets: MEDLINE

MeSH Terms: Carbonic Anhydrase II*/chemistry , Carbonic Anhydrase II*/metabolism , Density Functional Theory* , Metalloproteins*/chemistry , Coordination Complexes*/chemistry, Humans ; Catalytic Domain ; Models, Molecular ; Zinc/chemistry

DFT study of SF 6 decomposition species adsorption on Ni-doped InSe Monolayer: Insights into gas sensing performance.

Authors: Lin XQ Zhang X Pan PB et al.

Source: Journal of molecular graphics & modelling [J Mol Graph Model] 2025 Nov; Vol. 140, pp. 109131. Date of Electronic Publication: 2025 Aug 05.

Publication Type: Journal Article

Journal Info: Publisher: Elsevier Science, Inc Country of Publication: United States NLM ID: 9716237 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-4243 (Electronic) Linking ISSN: 10933263 NLM ISO Abbreviation: J Mol Graph Model Subsets: MEDLINE

MeSH Terms: Nickel*/chemistry , Gases*/chemistry , Gases*/analysis , Density Functional Theory* , Indium*/chemistry , Selenium*/chemistry, Adsorption ; Temperature

Synthesis, in vivo analgesic activity, molecular docking and density functional theory analysis of acyl hydrazide derivatives of mefenamic acid.

Authors: Ullah O Alam A Ayaz M et al.

Source: Bioorganic chemistry [Bioorg Chem] 2025 Oct; Vol. 165, pp. 108928. Date of Electronic Publication: 2025 Aug 28.

Publication Type: Journal Article

Journal Info: Publisher: Elsevier Country of Publication: United States NLM ID: 1303703 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1090-2120 (Electronic) Linking ISSN: 00452068 NLM ISO Abbreviation: Bioorg Chem Subsets: MEDLINE

MeSH Terms: Molecular Docking Simulation* , Analgesics*/chemical synthesis , Analgesics*/pharmacology , Analgesics*/chemistry , Analgesics*/therapeutic use , Mefenamic Acid*/pharmacology , Mefenamic Acid*/chemistry , Mefenamic Acid*/chemical synthesis , Density Functional Theory* , Hydrazines*/chemistry , Hydrazines*/pharmacology , Hydrazines*/chemical synthesis , Pain*/drug therapy , Pain*/chemically induced, Animals ; Structure-Activity Relationship ; Molecular Structure ; Mice ; Male ; Dose-Response Relationship, Drug ; Rats ; Cyclooxygenase 2/metabolism ; Anti-Inflammatory Agents, Non-Steroidal/chemical synthesis ; Anti-Inflammatory Agents, Non-Steroidal/pharmacology ; Anti-Inflammatory Agents, Non-Steroidal/chemistry

Microwave-assisted one-pot green synthesis, ADMET profiling, DFT, and molecular docking of novel 3-cyano-2-pyridone derivatives as dual EGFR and cytokine (TNF-α, IL-6) inhibitors.

Authors: Lotfy EM Bokhtia RM Abdel Fattah HA et al.

Source: European journal of medicinal chemistry [Eur J Med Chem] 2025 Dec 15; Vol. 300, pp. 118165. Date of Electronic Publication: 2025 Sep 15.

Publication Type: Journal Article

Journal Info: Publisher: Editions Scientifiques Elsevier Country of Publication: France NLM ID: 0420510 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1768-3254 (Electronic) Linking ISSN: 02235234 NLM ISO Abbreviation: Eur J Med Chem Subsets: MEDLINE

MeSH Terms: Molecular Docking Simulation* , Interleukin-6*/antagonists & inhibitors , Interleukin-6*/metabolism , Tumor Necrosis Factor-alpha*/antagonists & inhibitors , Tumor Necrosis Factor-alpha*/metabolism , Antineoplastic Agents*/pharmacology , Antineoplastic Agents*/chemical synthesis , Antineoplastic Agents*/chemistry , Pyridones*/pharmacology , Pyridones*/chemistry , Pyridones*/chemical synthesis , Microwaves* , Density Functional Theory* , Protein Kinase Inhibitors*/pharmacology , Protein Kinase Inhibitors*/chemical synthesis , Protein Kinase Inhibitors*/chemistry, Humans ; ErbB Receptors/antagonists & inhibitors ; ErbB Receptors/metabolism ; Molecular Structure ; Structure-Activity Relationship ; Drug Screening Assays, Antitumor ; Cell Proliferation/drug effects ; Dose-Response Relationship, Drug ; Green Chemistry Technology ; Apoptosis/drug effects ; Cell Survival/drug effects

Colorimetric and fluorimetric detection of Fe(III) using a novel chromenylium-cyanine near-infrared fluorescence probe: Photophysical properties, DFT studies and cell imaging.

Authors: Luo P Chen H Cheng X et al.

Source: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy [Spectrochim Acta A Mol Biomol Spectrosc] 2025 Dec 15; Vol. 343, pp. 126593. Date of Electronic Publication: 2025 Jun 20.

Publication Type: Journal Article

Journal Info: Publisher: Elsevier Country of Publication: England NLM ID: 9602533 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-3557 (Electronic) Linking ISSN: 13861425 NLM ISO Abbreviation: Spectrochim Acta A Mol Biomol Spectrosc Subsets: MEDLINE

MeSH Terms: Fluorescent Dyes*/chemistry , Density Functional Theory* , Colorimetry*/methods , Fluorometry*/methods , Ferric Compounds*/analysis , Iron*/analysis, Humans ; Animals ; Mice ; Hep G2 Cells ; MCF-7 Cells ; Spectroscopy, Fourier Transform Infrared ; Spectrometry, Fluorescence ; Optical Imaging/methods

Imidazole-based highly selective and sensitive carbonate anions chemosensor: Design, synthesis, characterization, DFT, and biological screening.

Authors: Pramanik C Jana A Bera P et al.

Source: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy [Spectrochim Acta A Mol Biomol Spectrosc] 2025 Dec 15; Vol. 343, pp. 126563. Date of Electronic Publication: 2025 Jun 12.

Publication Type: Journal Article

Journal Info: Publisher: Elsevier Country of Publication: England NLM ID: 9602533 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-3557 (Electronic) Linking ISSN: 13861425 NLM ISO Abbreviation: Spectrochim Acta A Mol Biomol Spectrosc Subsets: MEDLINE

MeSH Terms: Imidazoles*/chemistry , Imidazoles*/chemical synthesis , Carbonates*/analysis , Carbonates*/chemistry , Density Functional Theory* , Fluorescent Dyes*/chemistry , Fluorescent Dyes*/chemical synthesis, Humans ; Anions/analysis ; Hep G2 Cells ; Spectrometry, Fluorescence ; Limit of Detection

Study on the cocrystal of arginine and acetylsalicylic acid using vibrational spectroscopy and DFT calculations.

Authors: Zhang Z Yasen A Tudi R et al.

Source: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy [Spectrochim Acta A Mol Biomol Spectrosc] 2025 Dec 05; Vol. 342, pp. 126487. Date of Electronic Publication: 2025 May 27.

Publication Type: Journal Article

Journal Info: Publisher: Elsevier Country of Publication: England NLM ID: 9602533 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-3557 (Electronic) Linking ISSN: 13861425 NLM ISO Abbreviation: Spectrochim Acta A Mol Biomol Spectrosc Subsets: MEDLINE

MeSH Terms: Aspirin*/chemistry , Arginine*/chemistry , Density Functional Theory*, Spectrum Analysis, Raman ; Crystallization ; Terahertz Spectroscopy ; X-Ray Diffraction ; Vibration ; Models, Molecular ; Molecular Conformation

Acid Vapor Responsive Coumarin Coupled Imidazole as Colorimetric and Fluorometric Co ²⁺ Sensor, DFT, and Zebrafish Bioimaging Studies.

Authors: Nesaragi AR Nagalik J Chapi S et al.

Source: Luminescence : the journal of biological and chemical luminescence [Luminescence] 2025 Dec; Vol. 40 (12), pp. e70368.

Publication Type: Journal Article

Journal Info: Publisher: Wiley & Sons Country of Publication: England NLM ID: 100889025 Publication Model: Print Cited Medium: Internet ISSN: 1522-7243 (Electronic) Linking ISSN: 15227235 NLM ISO Abbreviation: Luminescence Subsets: MEDLINE

MeSH Terms: Coumarins*/chemistry , Imidazoles*/chemistry , Cobalt*/analysis , Density Functional Theory* , Fluorescent Dyes*/chemistry , Fluorescent Dyes*/chemical synthesis, Animals ; Zebrafish ; Colorimetry ; Fluorometry ; Molecular Structure ; Optical Imaging ; Spectrometry, Fluorescence

Antioxidant mechanism of Edaravone and its amine analogs: Combined kinetic and DFT study.

Authors: Grabovskii SA Migranov AR Yakupova LR et al.

Source: Bioorganic chemistry [Bioorg Chem] 2025 Dec; Vol. 167, pp. 109270. Date of Electronic Publication: 2025 Nov 21.

Publication Type: Journal Article

Journal Info: Publisher: Elsevier Country of Publication: United States NLM ID: 1303703 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1090-2120 (Electronic) Linking ISSN: 00452068 NLM ISO Abbreviation: Bioorg Chem Subsets: MEDLINE

MeSH Terms: Edaravone*/chemistry , Edaravone*/pharmacology , Edaravone*/analogs & derivatives , Antioxidants*/chemistry , Antioxidants*/pharmacology , Antioxidants*/chemical synthesis , Density Functional Theory* , Amines*/chemistry , Amines*/pharmacology , Amines*/chemical synthesis, Kinetics ; Molecular Structure ; Structure-Activity Relationship ; Dose-Response Relationship, Drug

Exploring the reactivity landscape of bioactive peptides using conceptual DFT and molecular modeling tools.

Authors: Flores-Holguín N Frau J Glossman-Mitnik D

Source: Computational biology and chemistry [Comput Biol Chem] 2025 Dec; Vol. 119, pp. 108571. Date of Electronic Publication: 2025 Jul 07.

Publication Type: Journal Article

Journal Info: Publisher: Elsevier Country of Publication: England NLM ID: 101157394 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1476-928X (Electronic) Linking ISSN: 14769271 NLM ISO Abbreviation: Comput Biol Chem Subsets: MEDLINE

MeSH Terms: Density Functional Theory* , Peptides*/chemistry , Peptides*/pharmacokinetics , Peptides, Cyclic*/chemistry , Peptides, Cyclic*/pharmacokinetics, Models, Molecular ; Humans

A novel titanium dioxide/chitosan composite aerogel for efficient removal of Congo red: Experimental and DFT studies.

Authors: Du Y Wang Z Fu Y et al.

Source: International journal of biological macromolecules [Int J Biol Macromol] 2025 Dec; Vol. 332 (Pt 1), pp. 148641. Date of Electronic Publication: 2025 Oct 30.

Publication Type: Journal Article

Journal Info: Publisher: Elsevier Country of Publication: Netherlands NLM ID: 7909578 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1879-0003 (Electronic) Linking ISSN: 01418130 NLM ISO Abbreviation: Int J Biol Macromol Subsets: MEDLINE

MeSH Terms: Chitosan*/chemistry , Titanium*/chemistry , Congo Red*/chemistry , Congo Red*/isolation & purification , Density Functional Theory*, Adsorption ; Water Pollutants, Chemical/chemistry ; Water Pollutants, Chemical/isolation & purification ; Kinetics ; Gels/chemistry ; Catalysis ; Water Purification/methods ; Thermodynamics

Computational insights into B 12 N 12 nanocage as a promising carrier for mesalazine delivery: a DFT study.

Authors: Zamani A Khelef A Patel P et al.

Source: Computational biology and chemistry [Comput Biol Chem] 2025 Dec; Vol. 119, pp. 108585. Date of Electronic Publication: 2025 Jul 03.

Publication Type: Journal Article

Journal Info: Publisher: Elsevier Country of Publication: England NLM ID: 101157394 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1476-928X (Electronic) Linking ISSN: 14769271 NLM ISO Abbreviation: Comput Biol Chem Subsets: MEDLINE

MeSH Terms: Mesalamine*/chemistry , Density Functional Theory* , Drug Carriers*/chemistry , Nanostructures*/chemistry , Drug Delivery Systems*, Thermodynamics ; Adsorption ; Hydrogen Bonding ; Molecular Structure

Novel oxazole based oxadiazole conjugates: Synthesis, DFT study and in silico confirmation as potent anti-diabetic agents.

Authors: Khan S Iqbal T Khan MB et al.

Source: Computational biology and chemistry [Comput Biol Chem] 2025 Dec; Vol. 119, pp. 108537. Date of Electronic Publication: 2025 Jun 06.

Publication Type: Journal Article

Journal Info: Publisher: Elsevier Country of Publication: England NLM ID: 101157394 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1476-928X (Electronic) Linking ISSN: 14769271 NLM ISO Abbreviation: Comput Biol Chem Subsets: MEDLINE

MeSH Terms: Oxadiazoles*/chemistry , Oxadiazoles*/pharmacology , Oxadiazoles*/chemical synthesis , Hypoglycemic Agents*/chemical synthesis , Hypoglycemic Agents*/pharmacology , Hypoglycemic Agents*/chemistry , Density Functional Theory* , Oxazoles*/chemistry , Oxazoles*/pharmacology , Oxazoles*/chemical synthesis , Glycoside Hydrolase Inhibitors*/chemical synthesis , Glycoside Hydrolase Inhibitors*/pharmacology , Glycoside Hydrolase Inhibitors*/chemistry, alpha-Amylases/antagonists & inhibitors ; alpha-Amylases/metabolism ; Molecular Docking Simulation ; alpha-Glucosidases/metabolism ; Humans ; Molecular Structure ; Structure-Activity Relationship ; Dose-Response Relationship, Drug

Efficient structure elucidation and investigation on the antibacterial activity of Carbamide-Butanedioic Acid: DFT perspectives.

Authors: P V R Anandhi JT Amjath Kudos SK et al.

Source: Journal of molecular graphics & modelling [J Mol Graph Model] 2025 Dec; Vol. 141, pp. 109137. Date of Electronic Publication: 2025 Aug 07.

Publication Type: Journal Article

Journal Info: Publisher: Elsevier Science, Inc Country of Publication: United States NLM ID: 9716237 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-4243 (Electronic) Linking ISSN: 10933263 NLM ISO Abbreviation: J Mol Graph Model Subsets: MEDLINE

MeSH Terms: Anti-Bacterial Agents*/chemistry , Anti-Bacterial Agents*/pharmacology , Density Functional Theory*, Microbial Sensitivity Tests ; Models, Molecular ; Structure-Activity Relationship ; Molecular Structure

Experimental and Theoretical Study of Antibiotics Removal via an Electrolytic Carbon: Statistical Physics Modeling and DFT Calculations.

Authors: Ben Khemis I Sagaama A Aouaini F et al.

Source: Langmuir : the ACS journal of surfaces and colloids [Langmuir] 2025 Nov 25; Vol. 41 (46), pp. 31298-31311. Date of Electronic Publication: 2025 Nov 11.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 9882736 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-5827 (Electronic) Linking ISSN: 07437463 NLM ISO Abbreviation: Langmuir Subsets: MEDLINE

MeSH Terms: Density Functional Theory* , Anti-Bacterial Agents*/chemistry , Anti-Bacterial Agents*/isolation & purification , Carbon*/chemistry , Amoxicillin*/chemistry , Amoxicillin*/isolation & purification , Water Pollutants, Chemical*/chemistry , Water Pollutants, Chemical*/isolation & purification, Adsorption