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Design, Synthesis and Docking Studies of Novel Macrocyclic Pentapeptides as Anticancer Multi-Targeted Kinase Inhibitors.

ABSTRACT: A series of macrocyclic pyrido-pentapeptide candidates 2?6 were synthesized by using N,N-bis-[1-carboxy-2-(benzyl)]-2,6-(diaminocarbonyl)pyridine 1a,b as starting material. Structures of the newly synthesized compounds were established by IR, ¹H and 13C-NMR, and MS spectral data and elemental analysis. The in-vitro cytotoxicity activity was investigated for all compounds against MCF-7 and HepG-2 cell lines and the majority of the compounds showed potent anticancer activity against the tested cell lines in comparison with the reference drugs. Out of the macrocyclic pyrido-pentapeptide based compounds, 5c showed encouraging inhibitory activity on MCF-7 and HepG-2 cell lines with IC50 values 9.41 ± 1.25 and 7.53 ± 1.33 ?M, respectively. Interestingly, 5c also demonstrated multitarget profile and excellent inhibitory activity towards VEGFR-2, CDK-2 and PDGFR? kinases. Furthermore, molecular modeling studies of the compound 5c revealed its possible binding modes into the active sites of those kinases.

SUBMITTER: Amr AEE 

PROVIDER: S-EPMC6222410 | biostudies-literature | 2018 Sep

REPOSITORIES: biostudies-literature

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Design, Synthesis and Docking Studies of Novel Macrocyclic Pentapeptides as Anticancer Multi-Targeted Kinase Inhibitors.

Amr Abd El-Galil E AEE   Abo-Ghalia Mohamed H MH   Moustafa Gaber O GO   Al-Omar Mohamed A MA   Nossier Eman S ES   Elsayed Elsayed A EA  

Molecules (Basel, Switzerland) 20180920 10

A series of macrocyclic pyrido-pentapeptide candidates <b>2</b>⁻<b>6</b> were synthesized by using <i>N</i>,<i>N</i>-bis-[1-carboxy-2-(benzyl)]-2,6-(diaminocarbonyl)pyridine <b>1a</b>,<b>b</b> as starting material. Structures of the newly synthesized compounds were established by IR, ¹H and <sup>13</sup>C-NMR, and MS spectral data and elemental analysis. The in-vitro cytotoxicity activity was investigated for all compounds against MCF-7 and HepG-2 cell lines and the majority of the compounds sho  ...[more]

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