Synthesis and Elucidation for New Nanosized Cr(III)-Pyrazolin Complexes; Crystal Surface Properties, Antitumor Simulatio
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Synthesis and Elucidation for New Nanosized Cr(III)‑Pyrazolin Complexes; Crystal Surface Properties, Antitumor Simulation Studies Beside Practical Apoptotic Path Nashwa El‑Metwaly1,2 · Hanadi Katouah1 · Enas Aljuhani1 · Arwa Alharbi1 · Fatmah Alkhatib1 · Meshari Aljohani3 · Seraj Alzahrani4 · Mohammad Y. Alfaifi5 · Abdalla M. Khedr1,6 Received: 28 March 2020 / Accepted: 25 April 2020 © Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract Synthesis for new pyrazolin derivatives, which oriented for coordination with Cr(III) ion then all new synthesizes were characterized with reliable techniques. Octahedral geometry was the only form suggested from bi-negative tetra-dentate mode of bonding within bi-nuclear complexes. Such offering is based on analytical and spectral tools (IR, UV–Vis and MS). TGA confirms and discriminates water molecules profiles with relative to coordination sphere. Practical and computational XRD patterns appeared having high extent of similarity attributing to nano-crystalline particulate sizes. Hirshfeld surface properties and the efficiency of molecular-contact in crystal-packing, were obtained upon Crystal explorer 3.1 software beside VESTA package. Some physical indices were estimated based on frontier energy gaps over optimized structures upon Gauss-view software. Computational simulation approach was implemented to monitor changes on cancer cell proteins after treatment by new Cr(III) complexes, for assessment. Promising antitumor activity might be expected for Cr(III)-L4, Cr(III)-L3 and Cr(III)-L2 complexes, based on exported interaction parameters. It is worthy to note that, in-vitro assay reflects an excellent cytotoxicity recorded for such three complexes, in excellent harmony with simulation suggestions. Keywords Cr(III) complexes · Anti-tumor activity · Inhibitory simulation · Crystal surface properties
1 Introduction
Electronic supplementary material The online version of this article (https://doi.org/10.1007/s10904-020-01561-2) contains supplementary material, which is available to authorized users. * Nashwa El‑Metwaly [email protected] 1
Department of Chemistry, Faculty of Applied Science, Umm Al-Qura University, Makkah, Saudi Arabia
2
Department of Chemistry, Faculty of Science, Mansoura University, Mansoura, Egypt
3
Department of Chemistry, Faculty of Science, Tabuk 7149, Saudi Arabia
4
Department of Chemistry, College of Science, Taibah University, Medina, Saudi Arabia
5
Department of Biology, Faculty of Science, King Khalid University, Abha, Saudi Arabia
6
Department of Chemistry, Faculty of Science, Tanta University, Tanta, Egypt
Cancer is considered the most dangerous health problem over worldwide. Depending on the stage and type of cancer, the treatment is done with chemotherapy, surgery, radiation, or targeted therapies. Because of mortality rates and high incidence associated with different types of cancer, chemistry scientists persist and continue in work in order to find novel chemotherapeutic drugs [1]. Pyrazoli
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