دورية أكاديمية
Synthesis and Docking Analysis of New Heterocyclic System N 1 , N 4 -bis (2-chloroquinolin-3-yl) methylene) benzene-1, 4-diamine as Potential Human AKT1 Inhibitor.
| العنوان: | Synthesis and Docking Analysis of New Heterocyclic System N 1 , N 4 -bis (2-chloroquinolin-3-yl) methylene) benzene-1, 4-diamine as Potential Human AKT1 Inhibitor. |
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| المؤلفون: | Ghanei S; Department of Chemistry, School of sciences, Payam Nour University of Mashhad, Mashhad, Iran., Lari J; Department of Chemistry, School of sciences, Payam Nour University of Mashhad, Mashhad, Iran., Eshghi H; Department of Chemistry, School of sciences, Ferdowsi University of Mashhad, Mashhad, Iran., Saadatmandzadeh M; Department of Chemistry, School of sciences, Ferdowsi University of Mashhad, Mashhad, Iran. |
| المصدر: | Iranian journal of pharmaceutical research : IJPR [Iran J Pharm Res] 2016 Summer; Vol. 15 (3), pp. 321-327. |
| نوع المنشور: | Journal Article |
| اللغة: | English |
| بيانات الدورية: | Publisher: Brieflands Country of Publication: Netherlands NLM ID: 101208407 Publication Model: Print Cited Medium: Print ISSN: 1735-0328 (Print) Linking ISSN: 17266882 NLM ISO Abbreviation: Iran J Pharm Res Subsets: PubMed not MEDLINE |
| أسماء مطبوعة: | Publication: 2022- : ['s-Hertogenbosch, The Netherlands] : Brieflands Original Publication: Tehran : School of Pharmacy, Shaheed Beheshti University of Medical Sciences and Health Services |
| مستخلص: | In recent years, the chemistry of 2-chloroquinoline-3-carbaldehydes have received considerable attention owing to their synthetic and effective biological importance which exhibits a wide variety of biological activity, N 1 ,N 4 -bis((2-chloroquinolin-3-yl)methylene)benzene-1,4-diamine derivatives that synthesized from 2-chloroquinoline-3-carbaldehydes may have biological effects. As the inhibitor of AKT1 (RAC-alpha serine/threonine-protein kinase is an enzyme that in humans is encoded by the AKT1), the aforementioned compounds may have implication in preventing complications of cancers. A group of N 1 , N 4 -bis ((2-chloroquinolin-3-yl) methylene) benzene-1, 4-diamine derivatives (3a-3i) (H, 6-Me, 6-OMe, 6-OEt, 6-Cl, 7-Me, 6-Et, 6-Isopropyl, 7-Cl) were synthesized, and theoretically evaluated for their inhibitory as Potential Human AKT1 Inhibitors via docking process. The docking calculation was done in GOLD 5.2.2 software using Genetic algorithm. Compounds 3b (6-Me) and 3d (6-OEt) showed the best inhibitory potency by GOLD score value of 113.76 and 107.58 respectively. Some of the best models formed strong hydrogen bonds with Asn 49, Lys 220, Ser 157, Arg 225 and Trp 76 via quinoline moiety and nitrogen of quinolone ring (Figure 1.). pi-pi interaction between Lys 220, Trp 76, Tyr 224, Arg 225, Ile 80, and Asn 49 quinoline moiety was one of the common factor in enzyme-inhibitor junction. It was found that both hydrogen bonding and hydrophobic interactions are important in function of biological molecules, especially for inhibition in a complex. |
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| فهرسة مساهمة: | Keywords: AKT1 Inhibitors; Cancer; Docking Analysis; Heterocyclic compound; Quinoline derivatives |
| تواريخ الأحداث: | Date Created: 20161217 Latest Revision: 20200929 |
| رمز التحديث: | 20240628 |
| مُعرف محوري في PubMed: | PMC5149018 |
| PMID: | 27980566 |
| قاعدة البيانات: | MEDLINE |
| تدمد: | 1735-0328 |
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