AI Article Synopsis
- Researchers synthesized new diphenyl methylphosphonates (3a-3d) using anhydrous zinc chloride in a specific chemical reaction.
- The compounds were confirmed through various analytical techniques and demonstrated significant antimicrobial properties and strong anticancer effects against breast cancer cells (MCF7).
- Quantum chemical calculations and molecular docking simulations were conducted to understand the relationship between molecular structure and biological activity, revealing important binding interactions within the enzyme's active site.
Article Abstract
A new diphenyl (aryl) (Ǹ-quinazolin-4-yl-hydrazino) methylphosphonates 3a-3d was synthesized via anhydrous zinc chloride catalyzed Kabachnic-Fields reaction. The structure of the synthesized compounds was confirmed by elemental analysis, FT-IR, H NMR, C NMR, P NMR and MS spectral data. The synthesized compounds showed significant antimicrobial and also remarkable cytotoxicity anticancer activities against breast carcinoma cell line (MCF7). The quantum chemical calculations were performed using density functional theory (DFT) to study the effect of the changes of molecular and electronic structures on the biological activity of the investigated compounds. Also, NBO and theoretical FT-IR were calculated. The experimental results were validated by molecular docking simulation of compound 3b in the active pocket of the enzyme. The important binding interactions with the key residues in the active site were revealed. A good correlation was found between the quantum chemical parameters and experimental data.
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| http://dx.doi.org/10.1016/j.saa.2018.07.083 | DOI Listing |
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