Novel thiourea derivative compounds: Thermal behavior, biological evaluation, Hirshfeld surfaces and frontier orbitals analyses, in silico ADMET profiling and …

T Yeşilkaynak, FN Özkömeç, M Çeşme… - Journal of Molecular …, 2023 - Elsevier
This work reports synthesis and structural characterization of N-(allylcarbamothioyl)-2-
chlorobenzamide (HL 1, C 11 H 11 ClN 2 OS) and N-(allylcarbamothioyl)-2 …

Synthesis of new thiourea derivatives and metal complexes: Thermal behavior, biological evaluation, in silico ADMET profiling and molecular docking studies

T Yeşilkaynak, FN Özkömeç, M Çeşme… - Journal of Molecular …, 2022 - Elsevier
Abstract In this work, N-((5-bromopyridin-2-yl) carbamothioyl)-2-chlorobenzamide (HL 1)
and N-((5-bromopyridin-2-yl) carbamothioyl) furan-2-carboxamide (HL 2) and its Cu, Ni and …

Theoretical investigation of structure, anticancer activity and molecular docking of thiourea derivatives

G Kirishnamaline, JD Magdaline… - Journal of Molecular …, 2021 - Elsevier
Quantum chemical computations and in silico biological evaluation of three substituted
thiourea derivatives namely (4-nitrophenyl) thiourea (NPT),(3, 5-dimethylphenyl) thiourea …

[PDF][PDF] Synthesis of new thiourea derivatives and metal complexes: Thermal behavior, biological evaluation, in silico ADMET profiling and molecular docking studies

T Yesilkaynak, FN Özkömeç, M Çesme… - Journal of Molecular …, 2022 - bap.ksu.edu.tr
Coordination compounds are of great importance due to their wide usage areas and hence
much effort is devoted to developing new coordination compounds. To this end many …

Synthesis, structures, drug-likeness, in vitro evaluation and in silico docking on novel N-benzoyl-N′-phenyl thiourea derivatives

Y Zhang, X Zhang, L Qiao, Z Ding, X Hang… - Journal of Molecular …, 2019 - Elsevier
In this paper, we have synthesized a series of N-benzoyl-N′-phenyl thiourea derivatives
and characterized them by FTIR, elemental analysis, NMR, and X-ray single crystal …

Synthesis, molecular docking, and biological evaluation of a new series of benzothiazinones and their benzothiazinyl acetate derivatives as anticancer agents against …

F Ramzan, SA Nabi, MS Lone, K Imtiyaz, L Urooj… - ACS …, 2023 - ACS Publications
Six 1, 4-benzothiazin-3-ones (2a–f) and four benzothiazinyl acetate derivatives (3a–d) were
synthesized and characterized by various spectroscopic methods, namely, 1H NMR, 13C …

N-{2-[(2-chlorothieno [3, 2-d] pyrimidin-4-yl) amino] ethyl}-3-methoxybenzamide: design, synthesis, crystal structure, antiproliferative activity, DFT, Hirshfeld surface …

P Huang, J Zhao, YH Gao, LX Jin, Q Wang… - Journal of …, 2022 - Taylor & Francis
Abstract The compound N-{2-[(2-chlorothieno [3, 2-d] pyrimidin-4-yl) amino] ethyl}-3-
methoxybenzamide (8) was synthesized by the condensation of 3-methoxybenzoic acid (7) …

New N-allylthiourea derivatives: synthesis, molecular docking and in vitro cytotoxicity studies

T Widiandani, S Siswandono, E Meiyanto… - Tropical Journal of …, 2018 - ajol.info
Purpose: To synthesise derivatives of N-allylthiourea and evaluate their anticancer activities
against epidermal growth factor receptor (EGFR) using in silico and in vitro methods …

Synthesis, structure–activity relationship studies using density functional theory and in silico molecular docking on substituted benzohydrazide derivatives

PM Gurubasavaraj, VP Sajjan, BM Muñoz-Flores… - Journal of Molecular …, 2024 - Elsevier
The present study demonstrates the utility of benzohydrazide derivatives based on an
approach to identify potential targets for a series of synthesized compounds that show potent …

Synthesis of naphthalimide derivatives bearing benzothiazole and thiazole moieties: In vitro anticancer and in silico ADMET study

PD JawalePatil, K Bhamidipati, MG Damale… - Journal of Molecular …, 2022 - Elsevier
Herein, we report the synthesis and characterization of 1–16 new naphthalimide derivatives.
These compounds 1–16 were tested for their anticancer activity against cancerous cells …