ArticleJournal of molecular modeling2013
QM study and conformational analysis of an isatin Schiff base as a potential cytotoxic agent.
Article in Journal of molecular modeling, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 20 papers.
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Who cites it
20 citing papers in PubMed.
- Electronic, structural and nonlinear optical investigation of manganese carbonyl complexes of isatin derivatives by DFT.Journal of molecular modeling · 2024Article
- Pharmacological investigation of new niclosamide-based isatin hybrids as antiproliferative, antioxidant, and apoptosis inducers.Scientific reports · 2024Article
- Investigation of thermal properties and structural characterization of novel boron-containing Schiff base polymers.BMC chemistry · 2024Article
- Pyrimidine Schiff Bases: Synthesis, Structural Characterization and Recent Studies on Biological Activities.International journal of molecular sciences · 2024Article
- A Review on Schiff Base as a Versatile Fluorescent Chemo-sensors Tool for Detection of CuJournal of fluorescence · 2023Review
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- Therapeutic effect of pH-Responsive dexamethasone prodrug nanoparticles on acute lung injury.Journal of drug delivery science and technology · 2021Article
- Palladium(0) Catalyzed Synthesis of (Molecules (Basel, Switzerland) · 2021Article
- Structural elucidation, theoretical investigation, biological screening and molecular docking studies of metal(II) complexes of NN donor ligand derived from 4-(2-aminopyridin-3-methylene)aminobenzoic acid.Biometals : an international journal on the role of metal ions in biology, biochemistry, and medicine · 2021Article
- A New Pyrimidine Schiff Base with Selective Activities againstMolecules (Basel, Switzerland) · 2021Article
- Synthesis of potentially new schiff bases ofJournal of molecular structure · 2021Article
- Article
- Stereoselective polymerization of methyl methacrylate andRSC advances · 2020Article
- 2-[(5-Chloro-pyridin-2-yl-imino)-meth-yl]phenol.IUCrData · 2020Article
- Novel Isatin-based activator of p53 transcriptional functions in tumor cells.Molecular biology research communications · 2019Article
- Role of Pyridine Nitrogen in Palladium-Catalyzed Imine Hydrolysis: A Case Study of (E)-1-(3-bromothiophen-2-yl)-N-(4-methylpyridin-2-yl)methanimine.Molecules (Basel, Switzerland) · 2019Article
- Facile synthesis of N- (4-bromophenyl)-1- (3-bromothiophen-2-yl)methanimine derivatives via Suzuki cross-coupling reaction: their characterization and DFT studies.Chemistry Central journal · 2018Article
- Molecular docking and dynamics of Nickel-Schiff base complexes for inhibiting β-lactamase ofIn silico pharmacology · 2018Article
- DFT and TDDFT investigation of the Schiff base formed by tacrine and saccharin.Journal of molecular modeling · 2017Article
- Bioinformatic analysis of highly consumed phytochemicals as P-gp binders to overcome drug-resistance.Research in pharmaceutical sciencesArticle
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Isatin is an important compound from the biological aspect of view. It is an endogenous substance and moreover; various pharmacological activities have been reported for isatin and its derivatives. In-vitro cytotoxic effects of the prepared isatin Schiff bases toward HeLa, LS180 and Raji human cancer cell lines has been reported in our previous work. 3-(2-(4-nitrophenyl)hydrazono) indolin-2-one was found to be the most potent one among the studied compounds (IC(30) =12.2 and 21.8 μM in HeLa and LS-180 cell lines, respectively). Obtained biological data could be well interpreted using docking binding energies toward vascular endothelial growth factor receptor (VEGFR-2); a key anticancer target being biologically investigated against various isatin derivatives. In the present work, quantum mechanical (QM) method including functional B3LYP in association with split valence basis set using polarization functions (Def2-SVP) was used to estimate individual ligand-residue interaction energies for the docked 3-(2-(4-nitrophenyl)hydrazono) indolin-2-one into VEGFR-2 active site. Results were further interpreted via calculated polarization effects induced by individual amino acids of the receptor active site. A fairly good correlation could be found between polarization effects and estimated binding energies (R(2) =0.7227). Conformational analysis revealed that 3-(2-(4-nitrophenyl) hydrazono) indolin-2-one might not necessarily interact with the VEGFR-2 active site in its minimum energy conformation.
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