Search Results - DENSITY functional theory

1

Academic Journal

Spectroscopic, computational DFT, in vitro, and molecular docking investigations of newly isolated 2, 3, 9, and 10-tetrahydroacridin-3-one from the methanolic extract of nilavembu kudineer chooranam.

Authors: Kamalarajan, P.^1,2 (AUTHOR) rajanfx@gmail.com, Irshad Ahamed, J.^1,3 (AUTHOR), Priya, R.⁴ (AUTHOR), Valan, M. F.¹ (AUTHOR)

Superior Title: Research on Chemical Intermediates. Jun2023, Vol. 49 Issue 6, p2669-2690. 22p.

Subject Terms: *MOLECULAR docking, *TIME-dependent density functional theory, *MOLECULAR structure, *YERSINIA enterocolitica, *ATOMIC orbitals, *CHEMICAL shift (Nuclear magnetic resonance)

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2

Academic Journal

Novel thiosemicarbazone complexes as anticancer agents: Synthesis, characterization, cytotoxicity, docking, and density functional theory studies.

Authors: Ali, Amira A. M.¹ (AUTHOR) amera_ali@edu.asu.edu.eg, Fouad, Rania¹ (AUTHOR)

Superior Title: Applied Organometallic Chemistry. May2024, Vol. 38 Issue 5, p1-10. 10p.

Subject Terms: *THIOSEMICARBAZONES, *DENSITY functional theory, *CYTOTOXINS, *ANTINEOPLASTIC agents, *STRUCTURE-activity relationships, *CHELATING agents

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3

Academic Journal

Molecular Docking and Quantum Chemical Computations of 4-Chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbenzoic Acid Based on Density Functional Theory.

Authors: Charanya, C.¹ (AUTHOR), Sampathkrishnan, S.¹ (AUTHOR), Balamurugan, N.² (AUTHOR)

Superior Title: Polycyclic Aromatic Compounds. 2023, Vol. 43 Issue 1, p826-849. 24p.

Subject Terms: *DENSITY functional theory, *MOLECULAR docking, *QUANTUM computing, *FUROSEMIDE, *MOLECULAR shapes, *INTRAMOLECULAR charge transfer, *WAVENUMBER, *DENSITY

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4

Academic Journal

(E)-4-((4-Bromobenzylidene) Amino)-N-(Pyrimidin-2-yl) Benzenesulfonamide from 4-Bromobenzaldehyde and Sulfadiazine, Synthesis, Spectral (FTIR, UV–Vis), Computational (DFT, HOMO–LUMO, MEP, NBO, NPA, ELF, LOL, RDG) and Molecular Docking Studies.

Authors: Sowrirajan, S.¹ (AUTHOR), Elangovan, N.² (AUTHOR), Ajithkumar, G.² (AUTHOR), Manoj, K. P.² (AUTHOR)

Superior Title: Polycyclic Aromatic Compounds. 2022, Vol. 42 Issue 10, p7616-7631. 16p.

Subject Terms: *MOLECULAR docking, *TIME-dependent density functional theory, *SULFADIAZINE, *ELECTRONIC spectra, *DIMETHYL sulfoxide

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5

Academic Journal

Synthesis, in silico guided DNA-interaction analysis, in vitro anti-oxidant evaluation, and antibacterial assay of 4-amino-5-(2-benzylidenehydrazinyl)-2H-1,2,4-triazole-3(4H)-thiones.

Authors: Aziz, Hamid^1,2 (AUTHOR) hamidazizwazir@gmail.com, Zafar, Farzeen¹ (AUTHOR), Jabeen, Erum³ (AUTHOR), Saeed, Aamer² (AUTHOR) asaeed@qau.edu.pk, Javid, Muhammad Tariq¹ (AUTHOR), Farooq, Saba⁴ (AUTHOR)

Superior Title: Journal of the Iranian Chemical Society. Mar2024, Vol. 21 Issue 3, p863-876. 14p.

Subject Terms: *ANTIOXIDANTS, *DENSITY functional theory, *GRAM-negative bacteria, *MOLECULAR docking, *PSEUDOMONAS aeruginosa

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6

Academic Journal

Neomangiferin, a Naturally Occurring Mangiferin Congener, Inhibits Sodium-Glucose Co-transporter-2: An In silico Approach.

Authors: Olusola, Ayobami J¹ (AUTHOR), Famuyiwa, Samson O² (AUTHOR), Faloye, Kolade O² (AUTHOR) kollintonx1@gmail.com, Olatunji, Oluwaseun E³ (AUTHOR), Olayemi, Uduak I⁴ (AUTHOR), Adeyemi, Abiodun A² (AUTHOR), Balogun, John O⁵ (AUTHOR), Ogundele, Seun B⁶ (AUTHOR), Babamuyiwa, Blessing O⁴ (AUTHOR), Patil, Rajesh B⁷ (AUTHOR)

Superior Title: Bioinformatics & Biology Insights. 1/17/2024, p1-9. 9p.

Subject Terms: *MANGIFERIN, *DENSITY functional theory, *TYPE 2 diabetes, *STANDARD deviations, *MOLECULAR docking

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7

Academic Journal

Discovering targeted inhibitors for Escherichia coli efflux pump fusion proteins using computational and structure‐guided approaches.

Authors: Chauhan, Shweta Singh^1,2 (AUTHOR), Gupta, Anshika¹ (AUTHOR), Srivastava, Aashna¹ (AUTHOR), Parthasarathi, Ramakrishnan^1,2 (AUTHOR) partha.ram@iitr.res.in

Superior Title: Journal of Computational Chemistry. 1/5/2024, Vol. 45 Issue 1, p13-24. 12p.

Subject Terms: *CHIMERIC proteins, *DENSITY functional theory, *MOLECULAR docking, *MULTIDRUG resistance, *CHEMICAL derivatives

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8

Academic Journal

Quantum Chemical, Vibrational Spectroscopic and Molecular Docking Studies of 1-(Diphenylmethyl)Piperazine.

Authors: Raajaraman, B R.¹ (AUTHOR), Sheela, N. R.¹ (AUTHOR), Muthu, S.² (AUTHOR)

Superior Title: Polycyclic Aromatic Compounds. 2022, Vol. 42 Issue 5, p2672-2692. 21p.

Subject Terms: *TIME-dependent density functional theory, *MOLECULAR docking, *FRONTIER orbitals, *ATOMS in molecules theory, *DENSITY functional theory, *PIPERAZINE, *NATURAL orbitals

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9

Academic Journal

Synthesis, Docking and Density Functional Theory Approaches on 1,3-Bis-3-(4-Chlorophenyl)-2,3-Dihydroquinazolin-4(1H)-on-2-Thioxopropane toward the Discovery of Dual Kinase Inhibitor.

Authors: Parveen, Shazia¹ (AUTHOR), Hagar, Mohamad^1,2 (AUTHOR), B. Alnoman, Rua¹ (AUTHOR), Ahmed, Hoda A.^1,3 (AUTHOR), El Ashry, El Sayed H.² (AUTHOR), Zakaria, Mohamed A.² (AUTHOR)

Superior Title: Polycyclic Aromatic Compounds. 2022, Vol. 42 Issue 6, p3736-3747. 12p.

Subject Terms: *DENSITY functional theory, *AURORA kinases, *KINASE inhibitors, *MOLECULAR shapes, *MOLECULAR docking, *CONFORMATIONAL analysis

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10

Academic Journal

Spectroscopic and Structural Investigations on Novel 6-Amino-3-Phenyl-4-(Pyridin-4-yl)-2,4-Dihydropyrano[2,3-c] Pyrazole-5-Carbonitrile by FT-IR, NMR, Docking, and DFT Methods.

Authors: Kumar, Ratnesh¹ (AUTHOR), Kumar, Abhishek¹ (AUTHOR), Srivastava, Ambrish Kumar² (AUTHOR), Brahmachari, Goutam³ (AUTHOR), Misra, Neeraj¹ (AUTHOR)

Superior Title: Polycyclic Aromatic Compounds. 2022, Vol. 42 Issue 5, p2288-2304. 17p.

Subject Terms: *DENSITY functional theory, *MOLECULAR docking, *QUANTUM computing, *DOSAGE forms of drugs, *MULTIDRUG resistance

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11

Academic Journal

Synthesis, density functional theory, molecular docking and antioxidant studies of ruthenium(II) carbonyl complex of N-dehydroacetic acid-4-aminoantipyrene.

Authors: Jaget, P. S.¹ (AUTHOR), Vishwakarma, P. K.¹ (AUTHOR) inorgpkv85@gmail.com, Parte, M. K.¹ (AUTHOR), Maurya, R. C.¹ (AUTHOR)

Superior Title: Journal of Coordination Chemistry. May2022, Vol. 75 Issue 9/10, p1256-1272. 17p.

Subject Terms: *DENSITY functional theory, *MOLECULAR structure, *RUTHENIUM, *X-ray powder diffraction, *CYCLIC voltammetry

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12

Academic Journal

DFT Analyses of arsylsemicarbazone group as functional compound for application as excellent fluorescent probes and medicament: study on virtual screening through molecular docking

Authors: Bose, Debosreeta^{Aff1, IDs1169602403526y_cor1}, Sil, Akash, Chakraborty, Parna, Dasgupta, Saumya, Mukhopadhyay, Jayanta, Mukhopadhyay, Madhumita^{Aff3, Aff4}

Superior Title: Chemical Papers. :1-14

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13

Academic Journal

Synthesis, Cytotoxic Activity, Docking and MD Simulation of N,N‐Disubstituted New Benzimidazolium Salts.

Authors: Mavvaji, Mohammad¹ (AUTHOR), Muhammed, Muhammed Tilahun² (AUTHOR), Akkoc, Senem^1,3 (AUTHOR) senemakkoc@sdu.edu.tr

Superior Title: ChemistrySelect. 11/20/2023, Vol. 8 Issue 43, p1-9. 9p.

Subject Terms: *DENSITY functional theory, *CHEMICAL stability, *MOLECULAR dynamics, *MOLECULAR docking, *LIVER cancer

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14

Academic Journal

Evaluation of the Anticancer and Biological Activities of Istaroxime via Ex Vivo Analyses, Molecular Docking and Conceptual Density Functional Theory Computations.

Authors: Gok, Ege¹ (AUTHOR) ecz.egegok@gmail.com, Unal, Naz² (AUTHOR) nazunal2012@gmail.com, Gungor, Burcin² (AUTHOR) burcin.gungor@yeditepe.edu.tr, Karakus, Gulderen³ (AUTHOR) gulderen@cumhuriyet.edu.tr, Kaya, Savas⁴ (AUTHOR) savaskaya@cumhuriyet.edu.tr, Canturk, Pakize¹ (AUTHOR) savaskaya@cumhuriyet.edu.tr, Katin, Konstantin P.⁵ (AUTHOR) kpkatin@yandex.ru

Superior Title: Molecules. Nov2023, Vol. 28 Issue 22, p7458. 15p.

Subject Terms: *DENSITY functional theory, *MOLECULAR docking, *DNA topoisomerase I, *ANALYTICAL chemistry, *ANTINEOPLASTIC agents, *CELL growth

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15

Academic Journal

Synthesis, structural characterization and Hirshfeld surface analysis of copper(I) complexes containing hemilabile-ferrocenylbisphosphine [Fe{C5H4P(C6H4CH2NMe2-o)2}2].

Authors: Mondal, Dipanjan¹, Rao, Sowmya¹, Mague, Joel T.² joelt@tulane.edu, Balakrishna, Maravanji S.¹ krishna@chem.iitb.ac.in

Superior Title: Indian Journal of Chemistry (0019-5103). Oct2023, Vol. 62 Issue 10, p1081-1090. 10p.

Subject Terms: *MOLECULAR docking, *DENSITY functional theory, *GAUSSIAN distribution, *FOURIER transform infrared spectroscopy, *MOLECULES

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16

Academic Journal

Synthesis, characterisation, in silico molecular docking and DFT studies of 2,6-bis(4-hydroxy-3-methoxyphenyl)-3,5-dimethylpiperidin-4-one.

Authors: Stuart, J. Gershom¹, Jebaraj, J. Winfred¹ winfred.chem@stjohnscollege.edu.in

Superior Title: Indian Journal of Chemistry (0019-5103). Oct2023, Vol. 62 Issue 10, p1061-1080. 20p.

Subject Terms: *MOLECULAR docking, *DENSITY functional theory, *GAUSSIAN distribution, *FOURIER transform infrared spectroscopy, *MOLECULES

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17

Academic Journal

Theoretical Studies for the Discovery of Potential Sucrase-Isomaltase Inhibitors from Maize Silk Phytochemicals: An Approach to Treatment of Type 2 Diabetes.

Authors: Landeros-Martínez, Linda-Lucila¹ (AUTHOR) lilanderos@uach.mx, Campos-Almazán, Mara Ibeth¹ (AUTHOR), Sánchez-Bojorge, Nora-Aydeé¹ (AUTHOR), Flores, Raul¹ (AUTHOR), Palomares-Báez, Juan Pedro¹ (AUTHOR), Rodríguez-Valdez, Luz María¹ (AUTHOR) lmrodrig@uach.mx

Superior Title: Molecules. Oct2023, Vol. 28 Issue 19, p6778. 20p.

Subject Terms: *TYPE 2 diabetes, *DENSITY functional theory, *CORN, *PHYTOCHEMICALS, *LUTEOLIN

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18

Academic Journal

Synthesis, Density Functional Theory, Insecticidal Activity, and Molecular Docking of Some N-Heterocycles Derived from 2-((1,3-Diphenyl-1H-Pyrazol-4-yl)Methylene)Malonyl Diisothiocyanate.

Authors: El-Helw, Eman A. E.¹ (AUTHOR) eman.abdelrahman@sci.asu.edu.eg, Abdelrahman, Aya M.¹ (AUTHOR), Fahmi, Abdelgawad A.² (AUTHOR), Rizk, Sameh A.¹ (AUTHOR)

Superior Title: Polycyclic Aromatic Compounds. 2023, Vol. 43 Issue 9, p8265-8281. 17p.

Subject Terms: *MOLECULAR docking, *DENSITY functional theory, *NILAPARVATA lugens, *THIOUREA, *AMMONIUM thiocyanate, *CHEMICAL synthesis, *HYDRAZINE

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19

Academic Journal

Two new fluorescent fluorenone azine derivatives: synthesis, physicochemical properties, experimental and theoretical study.

Authors: Bensegueni, Rafik^1,2 (AUTHOR) benserafik@yahoo.fr, Guergouri, Mounia¹ (AUTHOR), Kherrouba, Abdelmadjid¹ (AUTHOR), Bencharif, Mustapha^1,3 (AUTHOR)

Superior Title: Journal of the Iranian Chemical Society. Aug2023, Vol. 20 Issue 8, p1975-1983. 9p.

Subject Terms: *AZINES, *TIME-dependent density functional theory, *FLUORENONE, *DENSITY functional theory, *FLUORESCENT dyes, *CYCLIC voltammetry, *MOLECULAR docking

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20

Academic Journal

Molecular Docking of a Bio Material [1-{[(Z)-Cyclopentylidene] Amino}-3-Phenylthiourea] by First Principles Study.

Authors: Pandey, Anoop Kumar¹ (AUTHOR), Shukla, D. V.² (AUTHOR), Singh, Prashant³ (AUTHOR), Dwivedi, Apoorva⁴ (AUTHOR)

Superior Title: Polycyclic Aromatic Compounds. 2021, Vol. 41 Issue 8, p1667-1680. 14p.

Subject Terms: *MOLECULAR docking, *TIME-dependent density functional theory, *NATURAL orbitals, *ELECTRON density, *NONLINEAR optics, *CHEMICAL shift (Nuclear magnetic resonance), *NONLINEAR optical spectroscopy

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