Yoğunluk Fonksiyonel Teorisi Yaklaşımı Kullanılarak Antelmintik Bir İlaç Olan Mebendazol Nitrat Tuzu İçin Yapı-Özellik İlişkisinin Analizi

Year 2022, Volume: 25 Issue: 3, 1055 - 1067, 01.10.2022

Akansha Tyagi Anuj Kumar

https://doi.org/10.2339/politeknik.828211

Abstract

Mebendazole, (5-benzoil-1H-benzimidazol-2-il) -karbamik asit metil ester) (MBZ) 'nin çeşitli çoklu bileşenleri, WHO tarafından sentetik bir antelmintik ilaç olarak kabul edilmektedir. Bu çok bileşenli moleküller, özelliklerinde, özellikle çözünürlüklerinde ve solucan enfeksiyonlarını kontrol etmedeki etkinliklerinde farklılıklar gösterir. Bu farklılıklar, bu çoklu bileşenlerin farklı yapılarına atanabilir. Teorik araştırmalar kullanılarak yapı özelliği ilişkisinin anlaşılması, bize MBZ'nin yeni çoklu bileşenini sentezlemek ve özelliklerini tahmin etmek için bir yol sağlayabilir. Bu nedenle, burada, Yoğunluk fonksiyonel teorisi (DFT) yaklaşımını kullanarak yeni bir MBZ çok bileşenli Aktif Farmasötik Bileşen (API) Mebendazol nitrat tuzu (MBZ-N) üzerine elektronik ve spektroskopik araştırmaları rapor ediyoruz. Becke'nin üç parametreli hibrit işlevsel (B3LYP) yöntemi, doğruluk ve hesaplama maliyeti arasında en iyi uzlaşmayı sağlayan 6-311 ++ G (d, p) temel setine sahip tüm hesaplamalar için kullanılmıştır. doğal bağ analizi (NBO), HOMO-LUMO ve Moleküler Elektrostatik Potansiyel (MEP) gibi titreşim spektrumları ve moleküler reaktivite özellikleri analizi. Protein inhibe etme gibi bilojik aktivitesini anlamak için, MBZ-N molekülünün Tirozin-protein kinaz ABL ile moleküler kenetlenme çalışması da rapor edilmiştir.

Keywords

Mebendazole, DFT, titreşim spektrumları, NBO

Analysis of Structure-Property Relationship for an Anthelmintic Drug, Mebendazole Nitrate Salt, using Density Functional Theory Approach

Abstract

Various multicomponent of Mebendazole , (5-benzoyl-1H-benzimidazole- 2-yl)-carbamic acid methyl ester) (MBZ), are recognised by WHO as a synthetic anthelmintic drug. These multicomponent molecules show differences in their properties, mainly in their solubility and efficacy in controlling worm infections. These differences may be assigned to different structure of these multicomponents. Understanding of structure property relationship using theoretical investigations may provide us a way to synthesise new multicomponent of MBZ and estimating their properties. Therefore, here we report electronic and spectroscopic investigations on a new MBZ multicomponent Active Pharmaceutical Ingredient (API) Mebendazole nitrate salt (MBZ-N) using Density functional theory (DFT) approach. Becke’s three- parameter hybrid functional (B3LYP) method has been used for all computations with 6-311++G(d,p) basis set, which gives the best compromise between accuracy and computational cost.Optimized geometry was further used for the calculation of vibrational spectra and molecular reactivity properties analysis such as natural bond analysis (NBO), HOMO-LUMO, and Molecular Electrostatic Potential (MEP). To understand its bilogical activity such as protein inhibiting, the molecular docking study of the MBZ-N molecule with Tyrosine-protein kinase ABL is also reported. 

Keywords

Mebendazole,, DFT, NBO, vibrational spectra

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