Molecular and Biophysical Research Lab (MBRL), Department of Chemistry, Jamia Millia Islamia, New Delhi, India.
Department of Chemistry, Ramjas College, University of Delhi, Delhi, India.
J Biomol Struct Dyn. 2024;42(23):12742-12760. doi: 10.1080/07391102.2023.2273431. Epub 2023 Oct 30.
Pyrazoline derivatives () and () were designed and synthesized through chalcones () cyclization with NHNH/HCOOH and NHCSNHNH/CHCOOH, respectively. The molecular structures were elucidated by using various techniques such as UV-visible, FT-IR, H, C NMR spectroscopy and mass spectrometry. The purity of all synthesized compounds was checked by the liquid chromatography-mass spectrometry (LC-MS). Single X-ray crystallography was confirmed the molecular structure of analogs (, and ). Anticancer activity of the all derivatives was screened against human cancer cell and cell lines by MTT assay. The results of anticancer activity of novel analogs , and exhibited promising activity against but low toxic against the normal cell line. By using a flow cytometry-based technique, the anticancer effectiveness of potent compounds against the MCF-7 cancer cell line was further validated. DNA binding interactions of the novel analogs and were carried out with calf thymus DNA (Ct-DNA) using absorption, fluorescence, circular dichroism and cyclic voltammetry. molecular modelling of pyrazoline derivatives were also studied using Schrödinger-Maestro v2021-2 against tyrosine kinase receptor with PDB ID: 1M17 to explore their best hits. The 2,2-diphenyl-1-picrylhydrazyl (DPPH) free radical was used to measure the antioxidant capacity of active pyrazoline derivatives. Using Swiss ADMET software, the ADMET characteristics of pyrazoline derivatives were also investigated.Communicated by Ramaswamy H. Sarma.
吡唑啉衍生物（）和（）是通过查耳酮（）与 NHNH/HCOOH 和 NHCSNHNH/CHCOOH 环化分别设计和合成的。通过使用紫外可见光谱、傅里叶变换红外光谱、氢、碳 NMR 光谱和质谱等各种技术阐明了分子结构。通过液相色谱-质谱联用（LC-MS）检查了所有合成化合物的纯度。单晶 X 射线衍射证实了类似物（、和）的分子结构。通过 MTT 测定法筛选了所有衍生物对人癌细胞和细胞系的抗癌活性。新型类似物、和的抗癌活性结果表明对具有良好的活性，但对正常细胞系毒性低。通过使用基于流式细胞术的技术，进一步验证了有效化合物对 MCF-7 癌细胞系的抗癌效果。使用吸收、荧光、圆二色性和循环伏安法研究了新型类似物与小牛胸腺 DNA（Ct-DNA）的 DNA 结合相互作用。还使用 Schrödinger-Maestro v2021-2 对吡唑啉衍生物进行了分子建模，研究了它们与 PDB ID：1M17 的酪氨酸激酶受体的相互作用，以探索它们的最佳结合。使用 2,2-二苯基-1-苦基肼基（DPPH）自由基来测量活性吡唑啉衍生物的抗氧化能力。还使用 Swiss ADMET 软件研究了吡唑啉衍生物的 ADMET 特性。由 Ramaswamy H. Sarma 通讯。
