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：
Journal of Chemical Sciences | 2020年 / 132卷
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
  • [21] Synthesis, crystal structure, DFT calculations, molecular docking study and Hirshfeld surface analysis of alkoxido-bridged dinuclear iron(III) complex
    Akhtar, Muhammad Nadeem
    AlDamen, Murad A.
    Zierkiewicz, Wiktor
    Michalczyk, Mariusz
    Khalid, Muhammad
    Idrisi, Mantasha
    Shahid, M.
    RESEARCH ON CHEMICAL INTERMEDIATES, 2020, 46 (09) : 4155 - 4171
  • [22] Synthesis, crystal structure, DFT calculations, Hirshfeld surface analysis, energy frameworks, molecular dynamics and docking studies of novel isoxazolequinoxaline derivative (IZQ) as anti-cancer drug
    Abad, Nadeem
    Sallam, Hamdi Hamid
    Al-Ostoot, Fares Hezam
    Khamees, Hussien Ahmed
    Al-horaibi, Sultan A.
    Sridhar, M. A.
    Khanum, Shaukath Ara
    Madegowda, Mahendra
    El Hafi, Mohamed
    Mague, Joel T.
    Essassi, El Mokhtar
    Ramli, Youssef
    JOURNAL OF MOLECULAR STRUCTURE, 2021, 1232
  • [23] Synthesis, crystal structure, spectroscopic characterization, DFT calculations, Hirshfeld surface analysis, biological activity studies, molecular docking investigation, and ADMET properties evaluation of a novel 3-substituted coumarin derivative
    Gong, Yixia
    Li, Xiaolin
    Tang, Huailin
    Liu, Yue
    Wang, Shuo
    Geng, Yiding
    JOURNAL OF MOLECULAR STRUCTURE, 2025, 1323
  • [24] Synthesis, X-Ray, Spectroscopic Characterization, Hirshfeld Surface Analysis, Molecular Docking, and DFT Calculations of a New Series of 3-Hydrazono and 3-Phenylhydrazono Isatin Derivatives
    Rharmili, Nohaila
    Thiruvalluvar, Aravazhi Amalan
    Anouar, El Hassane
    Rodi, Youssef Kandri
    Chahdi, Fouad Ouazzani
    Haoudi, Amal
    Mague, Joel T.
    Mazzah, Ahmed
    Sebbar, Nada Kheira
    Essassi, El Mokhtar
    POLYCYCLIC AROMATIC COMPOUNDS, 2023, 43 (10) : 8989 - 9006
  • [25] Synthesis, X-ray characterization, DFT calculations and Hirshfeld surface analysis studies of carbohydrazone based on Zn(II) complexes
    Mahmoudi, Ghodrat
    Bauza, Antonio
    Rodriguez-Dieguez, Antonio
    Garczarek, Piotr
    Kaminsky, Werner
    Frontera, Antonio
    CRYSTENGCOMM, 2016, 18 (01): : 102 - 112
  • [26] DFT Calculations and Molecular Docking Studies on a Chromene Derivative
    Dlala, Najet Aouled
    Bouazizi, Younes
    Ghalla, Houcine
    Hamdi, Naceur
    JOURNAL OF CHEMISTRY, 2021, 2021
  • [27] Synthesis, crystal structure, DFT calculations, and Hirshfeld surface analysis of an NNN pincer type compound
    Keskin, Ebru
    Arslan, Hakan
    JOURNAL OF MOLECULAR STRUCTURE, 2023, 1283
  • [28] Synthesis, Spectroscopic, Crystal Structure, DFT, Hirshfeld Surface and Molecular Docking Analysis of Hexahydroquinoline Derivative (HQ)
    Fatima, Aysha
    Khanum, Ghazala
    Agrawal, Dau D.
    Srivastava, Sanjay K.
    Butcher, Ray J.
    Muthu, S.
    Ahmad, Musheer
    Althubeiti, Khaled
    Siddiqui, Nazia
    Javed, Saleem
    POLYCYCLIC AROMATIC COMPOUNDS, 2023, 43 (05) : 4242 - 4270
  • [29] ω-Aminomethyl Longifolene Amide Derivatives: Synthesis, Crystal Structure, Hirshfeld Surface, DFT, Antimicrobial, and Molecular Docking Studies
    Lu, Pingping
    Huang, Yanqun
    Huang, Lanjie
    Gan, Yuehong
    Lan, Hongyun
    Huang, Daozhan
    CHEMISTRYSELECT, 2024, 9 (40):
  • [30] A cadmium-thiocyanate coordination polymer with bridging 2-aminopyri-dine: Synthesis, characterization DFT studies, Hirshfeld Surface analysis and docking studies
    Mbomyufanyi, Divine
    Tuzun, Burak
    Nono, Jean Hubert
    Jong, Yunji Cliffort
    Wirsiy, Judith
    JOURNAL OF MOLECULAR STRUCTURE, 2024, 1318
12345