DFT calculations, Hirshfeld surface analysis and docking studies of 3-anisaldehyde thiosemicarbazone

被引:0
|
作者
Mridula Guin
Sonia Khanna
S Begam Elavarasi
Paratpar Sarkar
机构
[1] Sharda University,Department of Chemistry and Biochemistry, School of Basic Sciences and Research
[2] Anna University,Department of Physics
来源
关键词
Thiosemicarbazone; 3-anisaldehyde; FT-IR; DFT; Hirshfeld surface; NMR; molecular docking;
D O I
暂无
中图分类号
学科分类号
摘要
引用
收藏
相关论文
共 50 条
  • [11] Molecular Structure, Lattice Energy, Hirshfeld Surface and NCI-RDG Analysis, DFT Calculations, and In Silico Molecular Docking of an Imidazole Derivative
    Megrouss, Y.
    Yahiaoui, S.
    Azayez, M.
    Benyahlou, Z. D.
    Kaas, S. A.
    Benaissi, Hafida
    Drissi, M.
    Chouaih, A.
    PHYSICAL CHEMISTRY RESEARCH, 2024, 12 (04): : 975 - 990
  • [12] Design, synthesis, docking, Hirshfeld surface analysis and DFT calculations of 2-methylxanthen-9- with the FtsZ protein from Staphylococcus aureus
    Ranganatha, V. Lakshmi
    Mallikarjunaswamy, C.
    Chandra, Jagadeep S.
    Ramu, Ramith
    Shirahatti, Prithvi S.
    Kumar, Naveen
    Sowmya, B. P.
    Khamees, Hussien Ahmed
    Madegowda, Mahendra
    Khanum, Shaukath Ara
    BIOINFORMATION, 2021, 17 (03) : 393 - 403
  • [13] Synthesis, Crystal structure, Hirshfeld surface interactions, anti-corrosion analysis, DFT calculations, Docking studies and evaluation of the antioxidant activity of a new zwitterion Schiff base
    Lemoui, Redouane
    Allal, Hamza
    Hannachi, Douniazed
    Djedouani, Amel
    Ramli, Imen
    el Hadi, Said Mohamed
    Habila, Imane
    Zabat, Mohamed
    Merazig, Hocine
    Stoeckli-Evans, Helen
    Ghichi, Nadir
    JOURNAL OF MOLECULAR STRUCTURE, 2023, 1286
  • [14] Facile synthesis, crystal structure, Hirshfeld surface analysis, DFT calculations, IR and UV-visible spectra analyzes, ADMET and molecular docking studies of arylideneisoxazolone derivatives
    Boureghda, Chaima
    Krid, Adel
    Dems, Mohamed Abdesselem
    Boutebdja, Mehdi
    Boulcina, Raouf
    Debache, Abdelmadjid
    JOURNAL OF MOLECULAR STRUCTURE, 2024, 1317
  • [15] Synthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of a new benzidinium phosphate
    Barhoumi, Abir
    Mahroug, Adel
    Sunol, Joan Josep
    Belhouchet, Mohamed
    INORGANIC CHEMISTRY COMMUNICATIONS, 2021, 133
  • [16] Synthesis of a novel phenytoin derivative: Crystal structure, Hirshfeld surface analysis and DFT calculations
    Guerrab, Walid
    Lgaz, Hassane
    Kansiz, Sevgi
    Mague, Joel T.
    Dege, Necmi
    Ansar, M.
    Marzouki, Riadh
    Taoufik, Jamal
    Ali, Ismat H.
    Chung, Ill-Min
    Ramli, Youssef
    JOURNAL OF MOLECULAR STRUCTURE, 2020, 1205
  • [17] DFT, Molecular Docking, Molecular Dynamics Simulation, and Hirshfeld Surface Analysis of 2-Phenylthioaniline
    Ahmad, Seraj
    Kumar, Manoj
    Garima, Km.
    Ali, Akram
    Arora, Himanshu
    Muthu, S.
    Javed, Saleem
    POLYCYCLIC AROMATIC COMPOUNDS, 2024, 44 (09) : 5876 - 5898
  • [18] Quantum Computational, Spectroscopic, Hirshfeld Surface Analysis of 3-Picoline (Monomer and Dimer) by DFT/TD-DFT with Different Solvents, Molecular Docking, and Molecular Dynamic Studies
    Garima, Km.
    Fatima, Aysha
    Pooja, Km.
    Savita, Sandhya
    Sharma, Manoj
    Kumar, Mohit
    Muthu, S.
    Siddiqui, Nazia
    Javed, Saleem
    POLYCYCLIC AROMATIC COMPOUNDS, 2023, 43 (09) : 7828 - 7852
  • [19] Synthesis, crystal structure, DFT calculations, molecular docking study and Hirshfeld surface analysis of alkoxido-bridged dinuclear iron(III) complex
    Muhammad Nadeem Akhtar
    Murad A. AlDamen
    Wiktor Zierkiewicz
    Mariusz Michalczyk
    Muhammad Khalid
    Mantasha Idrisi
    M. Shahid
    Research on Chemical Intermediates, 2020, 46 : 4155 - 4171
  • [20] Experimental and theoretical investigations for novel 6-nitroquinoxaline-2,3-dione derivatives: Synthesis, characterization, DFT calculations, ADME analysis, hirshfeld surface calculations, molecular docking studies, and antiproliferation evaluation
    Seqqat, Yousra
    El Monfalouti, Hanae
    Anouar, El Hassane
    Laaraj, Soukaina
    Mague, Joel T.
    Chahdi, Fouad Ouazzani
    Rodi, Youssef Kandri
    Essassi, El Mokhtar
    Sebbar, Nada Kheira
    JOURNAL OF MOLECULAR STRUCTURE, 2025, 1319