DFT Based Quantum Chemical Descriptors of 1-Substituted THβC, DHβC, βC Derivatives

Bu çalışma ile doğal ya da sentetik olarak elde edilen, N-1 sübstitüeli ?CCM türevlerinin kimyasal davranışları incelenmiştir. Antitumor ajanı olan bu bileşikler, antiviral ve anti sıtma aktivitelerinin yanı sıra, insan kanser hücreleri için de önemli bir role sahiptirler. Geometri optimizasyonları farklı temel settler ile 10 farklı çözücü ortamda DFT kullanılarak yapılmıştır. Kimyasal denge ve buna bağlı özelliklerin çözücüye bağlı olarak nasıl değiştiğini değerlendirmek için Polarize Kontinuum Model'in Isodensity versiyonu kullanılmıştır. Kimyasal davranış ve aromatiklik arasında ki ilişkiyi elde etmek için küresel aktiflik tanımlayıcılarının kullanılabileceğini önerebiliriz: 2 no'lu temel yapı ve sübstitüeli türevleri, diğer moleküllerden daha aromatik oldukları için, termodinamiksel olarak daha kararlıdırlar. Antrasen 9-yl sübstitüeli her bir molekülün elektrostatik potansiyel değerleri 2A (-9.696e-2) < 0A (-9.689e-2) < 1A (-9.343e-2) olarak değişirken, sübstitüe grup içermeyen temel moleküllerin elektrostatik potansiyelleri 6311++g(d,p) temel set ve sulu fazda 2 (-0.128) < 0 (-0.123) < 1 (-0.114) olarak hesaplanmıştır. Bu çalışmanın sonuçlarının, kanser tedavisinde kullanılan antitumor ilaçlarının kimyasal özelliklerinin açıklanması ve değerlendirilmesi açısından önemli bilgiler sağlayacağını umuyoruz

1-Sübstitüeli THβC, DHβC, βC Türevlerinin DFT’ye Dayalı Kuantum Kimyasal Tanımlayıcıları

This research has focused on the chemical reactivity behavior of N-1 substituted βCCM derivatives which are isolated from natural or synthetically sources. These compounds as antitumor agents have an important role in human cancer cell lines as well as antiviral, antimalarial activity and so on. Geometry optimizations have been conducted by using DFT method with several basis sets and in 10 different solvent environments. The Isodensity version of Polarized Continuum Model has been used to evaluate the solvent effect on chemical stability and its related properties. We can suggest that global reactivity descriptors can be used to get the relationship between aromaticity and chemical behavior: the structure unit 2 and its corresponding substituted structures are the most stable structures thermodynamically because these structures are more aromatic than those of the others. The electrostatic potential value on the electron density surface have changed in following order: 2A (-9.696e-2) < 0A (-9.689e-2) < 1A (-9.343e-2) of each molecule including anthracene 9-yl substituted and have changed as 2 (-0.128) < 0 (-0.123) < 1 (-0.114) for corresponding non-substituted structures, at 6311++g(d,p) basis set in water phase. Hopefully, this paper will provide the useful information on evaluation or explanation of chemical properties of the antitumor agents used in cancer treatment

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