Asha, M. S. and Zabiulla and Khamees, Hussien Ahmed and Al-Ostoot, Fares Hezam and Pinto, Othbert and Gopichand, T. and Shivappaa, M. (2022) In-silico docking, synthesis, structure analysis, DFT calculations and energy frameworks of metal complexes to regress angiogenesis activity. Journal of Molecular Structure, 1253. ISSN 1872-8014
Full text not available from this repository. (Request a copy)Abstract
Angiogenesis is the formation of new blood vessels and capillaries from pre-existing blood vessels. In general, it plays an important role in the development of tumors, as tumors never grow beyond 2 to 3 mm without angiogenesis processes which supply the essential nutrient to the tumor. Therefore, blocking the angiogenesis process is one of the promising strategies to inhibit cancer cell growth. Metals are essential for several biochemical reactions in living organisms. It is a cellular component selected by nature to function in many biological processes. Metal complexes show a broad range of pharmacological activity and considerable efforts are made for the development of metal complexes as drugs. Encouraged by this information, the metal complexes of Cobalt(II), Nickel(II), Zinc(II), Cadmium(II), and Copper(II) derivative of N, N' Bis-(3,4,5-trimethoxy benzylidene)-benzene-1,2-diamine have been synthesized from o-phenylene diamine in the alcoholic medium. The metal complexes (M-1-M-5) were characterized using different techniques like H-1 NMR, Fourier-transform infrared spectral data, mass spectral data, thermo gravimetric studies, magnetic susceptibility data, molar conductance, ESR, and micro-elemental analysis. The result obtained from the characterization results reveals that all the metal complexes (M-1-M-5) obtained were square planar except one which was octahedral configuration. The DNA binding, cleavage and anti-angiogenesis activity shown by the complexes (M-1-M-5) were significantly better than the ligand. Also, complexes M-2 and M-3 showed the highest anti-angiogenic activity and decreasing intensity of lane as compared with other synthetic complexes. In-silico docking simulations predicted the anti-angiogenesis activity of the complexes against homo sapiens of VEGFR-2 and exhibited prominent interactions at the active site pocket region. Moreover, density functional theory (DFT) was applied to calculate HOMO-LUMO, energy gap, and other parameters under PBE1PBE functional with lanl2dz basis sets. (c) 2021 Elsevier B.V. All rights reserved.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | Metal complexes; In-silico; DFT; HOMO-LUMO, DNA binding, and cleavage; Angiogenesis |
| Subjects: | C Chemical Science > Chemistry |
| Divisions: | Yuvaraj college > Chemistry |
| Depositing User: | C Swapna Library Assistant |
| Date Deposited: | 04 Sep 2023 07:27 |
| Last Modified: | 04 Sep 2023 07:27 |
| URI: | http://eprints.uni-mysore.ac.in/id/eprint/17709 |
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