| Autor: |
Sajjan, Vinodkumar P., Anigol, Lakkappa B., Gurubasavaraj, Prabhuodeyara M., Patil, Dhanashree, Patil, Parutagouda Shankaragouda, Gummagol, Neelamma B., Quah, Ching Kheng, Wong, Qin Ai, Celik, Ismail |
| Zdroj: |
Journal of Biomolecular Structure and Dynamics; December 2023, Vol. 41 Issue: 21 p11681-11699, 19p |
| Abstrakt: |
AbstractA series of novel hydrazone compounds have been synthesized by the condensation of hydrazines and different substituted salicylaldehydes at a molar ratio of 1:1 in one step reaction and characterized by FT-IR, ESI-MS, 1H NMR, and single crystal x-ray diffraction. The crystal structure of the compound shows a trans configuration around the C = N bond and triclinic system with P −1/-p 1. Synthesized compounds were screened for cytotoxicity activities against A375 (melanoma), HT-29 (Colon), and A549 (lung) cancer cell lines. Among them, compound 2exhibited the highest cytotoxic effect against the A375 cell line (IC50= 0.30 µM) and HT-29 cell line (1.68 µM), compared to those of apatinib as a reference standard drug (0.28, 1.49 µM, respectively). The cytocompatibility assay on the L929 normal cell line and the hemolysis assay on human RBC were used to validate the non-toxic action. From DFT calculation, the various parameters such as HOMO-LUMO energies, Hirshfeld, and MEP have been studied. Furthermore, in silico molecular docking with three receptors was studied. Among four compounds, compound 2has the lowest binding energy against cyclin dependent kinase (ΔGb = −9.3 kcal/mol). In addition to this, molecular dynamics (MD) simulation was also performed. Based on this study, these novel hydrazones can be considered a promising anticancer agent due to their potent cytotoxicity activities and computational analysis.Communicated by Ramaswamy H. Sarma |
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